Molecule SMILES: C[NH2+]CC1=CN=C([O-])O1
Rotational constants A, B, C (GHz): 2.56977, 0.8147, 0.63737
Dipole moment mu (Debye): 4.2906
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1735.5191
Zero-point vibrational energy (Hartree): 0.133112
Internal energy at 0 K (Hartree): -455.168349
Internal energy at 298.15 K (Hartree): -455.157915
Enthalpy at 298.15 K (Hartree): -455.15697
Free energy at 298.15 K (Hartree): -455.206995
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1653.752906325
Atomization energy at 298.15 K (kcal/mol): -1662.3140116121
Atomization enthalpy at 298.15 K (kcal/mol): -1671.7963001111
Atomization free energy at 298.15 K (kcal/mol): -1541.2474452241