Molecule SMILES: CC1C(CC=O)C1(C)C
Rotational constants A, B, C (GHz): 2.69346, 0.95261, 0.87754
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1472.7822
Zero-point vibrational energy (Hartree): 0.202257
Internal energy at 0 K (Hartree): -388.297959
Internal energy at 298.15 K (Hartree): -388.28696
Enthalpy at 298.15 K (Hartree): -388.286016
Free energy at 298.15 K (Hartree): -388.334805
Heat capacity at 298.15 K (cal/mol K): 39.483
Atomization energy at 0 K (kcal/mol): -2168.283303438
Atomization energy at 298.15 K (kcal/mol): -2181.8230651311
Atomization enthalpy at 298.15 K (kcal/mol): -2194.863957169
Atomization free energy at 298.15 K (kcal/mol): -2015.4076783311