Molecule SMILES: CC1(C)C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.27571, 1.84292, 1.33704
Dipole moment mu (Debye): 2.9592
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1053.1335
Zero-point vibrational energy (Hartree): 0.183079
Internal energy at 0 K (Hartree): -387.103398
Internal energy at 298.15 K (Hartree): -387.094975
Enthalpy at 298.15 K (Hartree): -387.094031
Free energy at 298.15 K (Hartree): -387.13567
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -2046.5371448031
Atomization energy at 298.15 K (kcal/mol): -2059.9162641921
Atomization enthalpy at 298.15 K (kcal/mol): -2071.77116422
Atomization free energy at 298.15 K (kcal/mol): -1904.1622553021