Molecule SMILES: CC(CC=O)C1CCC1
Rotational constants A, B, C (GHz): 3.79088, 0.77546, 0.67967
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1685.8265
Zero-point vibrational energy (Hartree): 0.20413
Internal energy at 0 K (Hartree): -388.297095
Internal energy at 298.15 K (Hartree): -388.286957
Enthalpy at 298.15 K (Hartree): -388.286013
Free energy at 298.15 K (Hartree): -388.333167
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -2167.7411356621
Atomization energy at 298.15 K (kcal/mol): -2181.821182604
Atomization enthalpy at 298.15 K (kcal/mol): -2194.862074642
Atomization free energy at 298.15 K (kcal/mol): -2014.379818589