Molecule SMILES: [O-]N=C(C=O)C1CC[NH2+]1
Rotational constants A, B, C (GHz): 2.86425, 0.99008, 0.84265
Dipole moment mu (Debye): 4.8557
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1105
Electronic spatial extent r2 (Bohr^2): 1385.1993
Zero-point vibrational energy (Hartree): 0.132555
Internal energy at 0 K (Hartree): -455.072
Internal energy at 298.15 K (Hartree): -455.062008
Enthalpy at 298.15 K (Hartree): -455.061064
Free energy at 298.15 K (Hartree): -455.107983
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1593.2930416841
Atomization energy at 298.15 K (kcal/mol): -1602.131505949
Atomization enthalpy at 298.15 K (kcal/mol): -1611.614421957
Atomization free energy at 298.15 K (kcal/mol): -1479.116524116