Molecule SMILES: C[NH2+]CC1=NOC([O-])=C1
Rotational constants A, B, C (GHz): 4.13318, 0.90827, 0.8767
Dipole moment mu (Debye): 6.7273
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1362.8506
Zero-point vibrational energy (Hartree): 0.136621
Internal energy at 0 K (Hartree): -455.134156
Internal energy at 298.15 K (Hartree): -455.125639
Enthalpy at 298.15 K (Hartree): -455.124695
Free energy at 298.15 K (Hartree): -455.168038
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1632.2964910881
Atomization energy at 298.15 K (kcal/mol): -1642.060531128
Atomization enthalpy at 298.15 K (kcal/mol): -1651.543447136
Atomization free energy at 298.15 K (kcal/mol): -1516.8015771111