Molecule SMILES: CC1(C)CC(C=O)C=C1
Rotational constants A, B, C (GHz): 3.49672, 0.95018, 0.91787
Dipole moment mu (Debye): 3.0527
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1384.2042
Zero-point vibrational energy (Hartree): 0.181078
Internal energy at 0 K (Hartree): -387.120406
Internal energy at 298.15 K (Hartree): -387.11099
Enthalpy at 298.15 K (Hartree): -387.110046
Free energy at 298.15 K (Hartree): -387.155023
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -2057.2098178751
Atomization energy at 298.15 K (kcal/mol): -2069.9658208271
Atomization enthalpy at 298.15 K (kcal/mol): -2081.820720855
Atomization free energy at 298.15 K (kcal/mol): -1916.3064369791