Molecule SMILES: CC1=CC2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.38966, 1.59481, 1.06859
Dipole moment mu (Debye): 3.1197
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1157.7904
Zero-point vibrational energy (Hartree): 0.159877
Internal energy at 0 K (Hartree): -385.92284
Internal energy at 298.15 K (Hartree): -385.914694
Enthalpy at 298.15 K (Hartree): -385.913749
Free energy at 298.15 K (Hartree): -385.955516
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1933.5779946951
Atomization energy at 298.15 K (kcal/mol): -1945.3538285891
Atomization enthalpy at 298.15 K (kcal/mol): -1956.022109098
Atomization free energy at 298.15 K (kcal/mol): -1804.8275806021