Molecule SMILES: ON=C1CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.18216, 1.12225, 0.92083
Dipole moment mu (Debye): 2.1462
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1257.4526
Zero-point vibrational energy (Hartree): 0.134319
Internal energy at 0 K (Hartree): -455.04543
Internal energy at 298.15 K (Hartree): -455.036545
Enthalpy at 298.15 K (Hartree): -455.035601
Free energy at 298.15 K (Hartree): -455.079514
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1576.6201275541
Atomization energy at 298.15 K (kcal/mol): -1586.153244282
Atomization enthalpy at 298.15 K (kcal/mol): -1595.63616029
Atomization free energy at 298.15 K (kcal/mol): -1461.2519703951