Molecule SMILES: CC1(CC=C(C1)C=O)C
Rotational constants A, B, C (GHz): 3.12253, 1.03895, 0.94577
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1346.7
Zero-point vibrational energy (Hartree): 0.181384
Internal energy at 0 K (Hartree): -387.131639
Internal energy at 298.15 K (Hartree): -387.122405
Enthalpy at 298.15 K (Hartree): -387.121461
Free energy at 298.15 K (Hartree): -387.165466
Heat capacity at 298.15 K (cal/mol K): 35.196
Atomization energy at 0 K (kcal/mol): -2064.2586264721
Atomization energy at 298.15 K (kcal/mol): -2077.1288360621
Atomization enthalpy at 298.15 K (kcal/mol): -2088.98373609
Atomization free energy at 298.15 K (kcal/mol): -1922.8595134661