Molecule SMILES: CC(O)C1CC1C(N)=O
Rotational constants A, B, C (GHz): 2.6375, 1.16308, 0.91826
Dipole moment mu (Debye): 4.2852
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1316.4075
Zero-point vibrational energy (Hartree): 0.170241
Internal energy at 0 K (Hartree): -440.309159
Internal energy at 298.15 K (Hartree): -440.29947
Enthalpy at 298.15 K (Hartree): -440.298526
Free energy at 298.15 K (Hartree): -440.344044
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1890.3740000451
Atomization energy at 298.15 K (kcal/mol): -1902.0688852781
Atomization enthalpy at 298.15 K (kcal/mol): -1913.330789301
Atomization free energy at 298.15 K (kcal/mol): -1755.760141856