Molecule SMILES: CC1C(=O)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.42271, 1.7195, 1.24525
Dipole moment mu (Debye): 3.0677
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1086.1921
Zero-point vibrational energy (Hartree): 0.182877
Internal energy at 0 K (Hartree): -387.113127
Internal energy at 298.15 K (Hartree): -387.104637
Enthalpy at 298.15 K (Hartree): -387.103693
Free energy at 298.15 K (Hartree): -387.145632
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2052.6421798641
Atomization energy at 298.15 K (kcal/mol): -2065.9792561501
Atomization enthalpy at 298.15 K (kcal/mol): -2077.834156178
Atomization free energy at 298.15 K (kcal/mol): -1910.41349996