Molecule SMILES: N=C1OCOC1C=O
Rotational constants A, B, C (GHz): 3.07834, 2.16477, 1.5384
Dipole moment mu (Debye): 1.4332
Isotropic polarizability alpha (Bohr^3): 55.46
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 804.7198
Zero-point vibrational energy (Hartree): 0.09541
Internal energy at 0 K (Hartree): -435.746332
Internal energy at 298.15 K (Hartree): -435.7393
Enthalpy at 298.15 K (Hartree): -435.738356
Free energy at 298.15 K (Hartree): -435.778237
Heat capacity at 298.15 K (cal/mol K): 24.461
Atomization energy at 0 K (kcal/mol): -1305.395050029
Atomization energy at 298.15 K (kcal/mol): -1312.536102449
Atomization enthalpy at 298.15 K (kcal/mol): -1319.647661946
Atomization free energy at 298.15 K (kcal/mol): -1217.895195069