Molecule SMILES: OC1CC=CC1NC=O
Rotational constants A, B, C (GHz): 3.19208, 1.12253, 0.93528
Dipole moment mu (Debye): 3.6147
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1258.9574
Zero-point vibrational energy (Hartree): 0.148564
Internal energy at 0 K (Hartree): -439.118449
Internal energy at 298.15 K (Hartree): -439.109986
Enthalpy at 298.15 K (Hartree): -439.109042
Free energy at 298.15 K (Hartree): -439.152486
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1771.0443785691
Atomization energy at 298.15 K (kcal/mol): -1781.7314843481
Atomization enthalpy at 298.15 K (kcal/mol): -1791.807396361
Atomization free energy at 298.15 K (kcal/mol): -1649.26935452