Molecule SMILES: CC1CC2CC2(CO)C1
Rotational constants A, B, C (GHz): 2.91194, 1.13654, 1.04755
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1294.9463
Zero-point vibrational energy (Hartree): 0.206558
Internal energy at 0 K (Hartree): -388.291573
Internal energy at 298.15 K (Hartree): -388.282176
Enthalpy at 298.15 K (Hartree): -388.281232
Free energy at 298.15 K (Hartree): -388.325617
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -2164.2760309641
Atomization energy at 298.15 K (kcal/mol): -2178.8210620751
Atomization enthalpy at 298.15 K (kcal/mol): -2191.861954113
Atomization free energy at 298.15 K (kcal/mol): -2009.6421256391