Molecule SMILES: OCC(=N[O-])C1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.08995, 1.66521, 1.16612
Dipole moment mu (Debye): 9.4578
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.1253
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1102.3289
Zero-point vibrational energy (Hartree): 0.159791
Internal energy at 0 K (Hartree): -456.202281
Internal energy at 298.15 K (Hartree): -456.193909
Enthalpy at 298.15 K (Hartree): -456.192965
Free energy at 298.15 K (Hartree): -456.235039
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1674.7029217991
Atomization energy at 298.15 K (kcal/mol): -1686.335056132
Atomization enthalpy at 298.15 K (kcal/mol): -1697.00396415
Atomization free energy at 298.15 K (kcal/mol): -1545.131725934