Molecule SMILES: CC1CC2CCC1C2=O
Rotational constants A, B, C (GHz): 2.46344, 1.54011, 1.42844
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1062.2787
Zero-point vibrational energy (Hartree): 0.185486
Internal energy at 0 K (Hartree): -387.131806
Internal energy at 298.15 K (Hartree): -387.123912
Enthalpy at 298.15 K (Hartree): -387.122968
Free energy at 298.15 K (Hartree): -387.164088
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -2064.363420475
Atomization energy at 298.15 K (kcal/mol): -2078.0744921251
Atomization enthalpy at 298.15 K (kcal/mol): -2089.929392153
Atomization free energy at 298.15 K (kcal/mol): -1921.9948060641