Molecule SMILES: OCC(=N[O-])C1CC[NH2+]1
Rotational constants A, B, C (GHz): 2.10408, 1.13446, 0.85813
Dipole moment mu (Debye): 2.4536
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1188
Electronic spatial extent r2 (Bohr^2): 1387.58
Zero-point vibrational energy (Hartree): 0.157167
Internal energy at 0 K (Hartree): -456.260294
Internal energy at 298.15 K (Hartree): -456.250008
Enthalpy at 298.15 K (Hartree): -456.249064
Free energy at 298.15 K (Hartree): -456.296251
Heat capacity at 298.15 K (cal/mol K): 36.334
Atomization energy at 0 K (kcal/mol): -1711.106601416
Atomization energy at 298.15 K (kcal/mol): -1721.537683523
Atomization enthalpy at 298.15 K (kcal/mol): -1732.206591541
Atomization free energy at 298.15 K (kcal/mol): -1583.542806842