Molecule SMILES: CCC1CC(C=O)C1C
Rotational constants A, B, C (GHz): 2.45025, 1.02721, 0.91538
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1435.132
Zero-point vibrational energy (Hartree): 0.204057
Internal energy at 0 K (Hartree): -388.297109
Internal energy at 298.15 K (Hartree): -388.286851
Enthalpy at 298.15 K (Hartree): -388.285907
Free energy at 298.15 K (Hartree): -388.332979
Heat capacity at 298.15 K (cal/mol K): 37.427
Atomization energy at 0 K (kcal/mol): -2167.749920788
Atomization energy at 298.15 K (kcal/mol): -2181.7546666501
Atomization enthalpy at 298.15 K (kcal/mol): -2194.795558688
Atomization free energy at 298.15 K (kcal/mol): -2014.2618468971