Molecule SMILES: CCC1CCC(C)C1=O
Rotational constants A, B, C (GHz): 2.34033, 1.30836, 0.99239
Dipole moment mu (Debye): 2.5378
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1325.8139
Zero-point vibrational energy (Hartree): 0.205631
Internal energy at 0 K (Hartree): -388.340777
Internal energy at 298.15 K (Hartree): -388.331001
Enthalpy at 298.15 K (Hartree): -388.330057
Free energy at 298.15 K (Hartree): -388.375659
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -2195.1519838001
Atomization energy at 298.15 K (kcal/mol): -2209.4591890001
Atomization enthalpy at 298.15 K (kcal/mol): -2222.500081038
Atomization free energy at 298.15 K (kcal/mol): -2041.0439310171