Molecule SMILES: CC1CC=C(C1)C(C)=O
Rotational constants A, B, C (GHz): 3.55397, 0.97657, 0.79254
Dipole moment mu (Debye): 3.0742
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1479.1507
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -387.137564
Internal energy at 298.15 K (Hartree): -387.128063
Enthalpy at 298.15 K (Hartree): -387.127119
Free energy at 298.15 K (Hartree): -387.172334
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -2067.9766172971
Atomization energy at 298.15 K (kcal/mol): -2080.6792819841
Atomization enthalpy at 298.15 K (kcal/mol): -2092.534182012
Atomization free energy at 298.15 K (kcal/mol): -1927.1692452781