Molecule SMILES: CC1=C(CCC1)C(=O)C
Rotational constants A, B, C (GHz): 2.38452, 1.4041, 0.91451
Dipole moment mu (Debye): 2.7949
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1313.4826
Zero-point vibrational energy (Hartree): 0.181489
Internal energy at 0 K (Hartree): -387.143547
Internal energy at 298.15 K (Hartree): -387.133864
Enthalpy at 298.15 K (Hartree): -387.13292
Free energy at 298.15 K (Hartree): -387.178553
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -2071.7310036441
Atomization energy at 298.15 K (kcal/mol): -2084.319461693
Atomization enthalpy at 298.15 K (kcal/mol): -2096.174361721
Atomization free energy at 298.15 K (kcal/mol): -1931.071723749