Molecule SMILES: CC(C)C1CCC1=O
Rotational constants A, B, C (GHz): 3.0712, 1.63036, 1.13278
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1092.0589
Zero-point vibrational energy (Hartree): 0.175457
Internal energy at 0 K (Hartree): -349.025714
Internal energy at 298.15 K (Hartree): -349.016848
Enthalpy at 298.15 K (Hartree): -349.015904
Free energy at 298.15 K (Hartree): -349.0592
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1901.637786595
Atomization energy at 298.15 K (kcal/mol): -1913.849739244
Atomization enthalpy at 298.15 K (kcal/mol): -1925.112270776
Atomization free energy at 298.15 K (kcal/mol): -1769.151811425