Molecule SMILES: OC1CC1N(C=N)C=O
Rotational constants A, B, C (GHz): 2.45505, 1.39944, 1.0121
Dipole moment mu (Debye): 1.9365
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1167.1596
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -455.147869
Internal energy at 298.15 K (Hartree): -455.139331
Enthalpy at 298.15 K (Hartree): -455.138386
Free energy at 298.15 K (Hartree): -455.181274
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1640.9015220051
Atomization energy at 298.15 K (kcal/mol): -1650.6523843561
Atomization enthalpy at 298.15 K (kcal/mol): -1660.1346728551
Atomization free energy at 298.15 K (kcal/mol): -1525.107286235