Molecule SMILES: CC(C)C1CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.43793, 1.01048, 0.82371
Dipole moment mu (Debye): 3.7175
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1424.683
Zero-point vibrational energy (Hartree): 0.182139
Internal energy at 0 K (Hartree): -387.137274
Internal energy at 298.15 K (Hartree): -387.128052
Enthalpy at 298.15 K (Hartree): -387.127108
Free energy at 298.15 K (Hartree): -387.171624
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -2067.7946396871
Atomization energy at 298.15 K (kcal/mol): -2080.6723793851
Atomization enthalpy at 298.15 K (kcal/mol): -2092.527279413
Atomization free energy at 298.15 K (kcal/mol): -1926.7237138881