Molecule SMILES: COCC1(CC1)CC=O
Rotational constants A, B, C (GHz): 1.68493, 1.33087, 0.84197
Dipole moment mu (Debye): 2.7587
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1436.0842
Zero-point vibrational energy (Hartree): 0.179423
Internal energy at 0 K (Hartree): -424.209794
Internal energy at 298.15 K (Hartree): -424.199464
Enthalpy at 298.15 K (Hartree): -424.198519
Free energy at 298.15 K (Hartree): -424.246486
Heat capacity at 298.15 K (cal/mol K): 36.255
Atomization energy at 0 K (kcal/mol): -1976.6257396041
Atomization energy at 298.15 K (kcal/mol): -1988.807571821
Atomization enthalpy at 298.15 K (kcal/mol): -2000.66184434
Atomization free energy at 298.15 K (kcal/mol): -1836.7684162111