Molecule SMILES: CCC1C(CC)C1C=O
Rotational constants A, B, C (GHz): 1.72629, 1.2132, 0.83042
Dipole moment mu (Debye): 3.4698
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1511.3786
Zero-point vibrational energy (Hartree): 0.203731
Internal energy at 0 K (Hartree): -388.29865
Internal energy at 298.15 K (Hartree): -388.287996
Enthalpy at 298.15 K (Hartree): -388.287052
Free energy at 298.15 K (Hartree): -388.33502
Heat capacity at 298.15 K (cal/mol K): 38.305
Atomization energy at 0 K (kcal/mol): -2168.7169121571
Atomization energy at 298.15 K (kcal/mol): -2182.4731644551
Atomization enthalpy at 298.15 K (kcal/mol): -2195.514056493
Atomization free energy at 298.15 K (kcal/mol): -2015.5425927661