Molecule SMILES: CC1OC1C(N)=O
Rotational constants A, B, C (GHz): 4.43095, 1.97361, 1.94156
Dipole moment mu (Debye): 2.5222
Isotropic polarizability alpha (Bohr^3): 53.93
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 728.9768
Zero-point vibrational energy (Hartree): 0.112699
Internal energy at 0 K (Hartree): -361.731511
Internal energy at 298.15 K (Hartree): -361.724219
Enthalpy at 298.15 K (Hartree): -361.723275
Free energy at 298.15 K (Hartree): -361.762752
Heat capacity at 298.15 K (cal/mol K): 26.351
Atomization energy at 0 K (kcal/mol): -1336.2760229371
Atomization energy at 298.15 K (kcal/mol): -1344.142475761
Atomization enthalpy at 298.15 K (kcal/mol): -1351.847658772
Atomization free energy at 298.15 K (kcal/mol): -1244.371682306