Molecule SMILES: CC1=CC(=O)C2(C1)CC2
Rotational constants A, B, C (GHz): 2.94926, 1.35408, 1.0133
Dipole moment mu (Debye): 4.0303
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1208.8541
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -385.931948
Internal energy at 298.15 K (Hartree): -385.923523
Enthalpy at 298.15 K (Hartree): -385.922579
Free energy at 298.15 K (Hartree): -385.964958
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1939.293346667
Atomization energy at 298.15 K (kcal/mol): -1950.89410555
Atomization enthalpy at 298.15 K (kcal/mol): -1961.563013568
Atomization free energy at 298.15 K (kcal/mol): -1810.7525205801