Molecule SMILES: CC1C(O)C1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.45783, 1.18125, 1.12968
Dipole moment mu (Debye): 2.4925
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1228.9049
Zero-point vibrational energy (Hartree): 0.168434
Internal energy at 0 K (Hartree): -440.311296
Internal energy at 298.15 K (Hartree): -440.300595
Enthalpy at 298.15 K (Hartree): -440.29965
Free energy at 298.15 K (Hartree): -440.346821
Heat capacity at 298.15 K (cal/mol K): 38.635
Atomization energy at 0 K (kcal/mol): -1891.7149867781
Atomization energy at 298.15 K (kcal/mol): -1902.774832903
Atomization enthalpy at 298.15 K (kcal/mol): -1914.036109417
Atomization free energy at 298.15 K (kcal/mol): -1757.502734349