Molecule SMILES: CC1CC(CCC=O)C1
Rotational constants A, B, C (GHz): 5.691, 0.56423, 0.54925
Dipole moment mu (Debye): 2.9682
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 2054.1005
Zero-point vibrational energy (Hartree): 0.204166
Internal energy at 0 K (Hartree): -388.299979
Internal energy at 298.15 K (Hartree): -388.28981
Enthalpy at 298.15 K (Hartree): -388.288866
Free energy at 298.15 K (Hartree): -388.336421
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -2169.5508716181
Atomization energy at 298.15 K (kcal/mol): -2183.6114657811
Atomization enthalpy at 298.15 K (kcal/mol): -2196.652357819
Atomization free energy at 298.15 K (kcal/mol): -2016.421732875