Molecule SMILES: CCC1(CO)CC(C)C1
Rotational constants A, B, C (GHz): 2.34246, 1.10181, 0.89547
Dipole moment mu (Debye): 1.3355
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1466.1407
Zero-point vibrational energy (Hartree): 0.227269
Internal energy at 0 K (Hartree): -389.487554
Internal energy at 298.15 K (Hartree): -389.476747
Enthalpy at 298.15 K (Hartree): -389.475803
Free energy at 298.15 K (Hartree): -389.523402
Heat capacity at 298.15 K (cal/mol K): 40.405
Atomization energy at 0 K (kcal/mol): -2286.913252379
Atomization energy at 298.15 K (kcal/mol): -2302.350601288
Atomization enthalpy at 298.15 K (kcal/mol): -2316.577485336
Atomization free energy at 298.15 K (kcal/mol): -2120.040411518