Molecule SMILES: CC1(CCC=O)CCO1
Rotational constants A, B, C (GHz): 3.57016, 0.79324, 0.74277
Dipole moment mu (Debye): 3.5753
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1586.0093
Zero-point vibrational energy (Hartree): 0.180122
Internal energy at 0 K (Hartree): -424.225841
Internal energy at 298.15 K (Hartree): -424.215918
Enthalpy at 298.15 K (Hartree): -424.214974
Free energy at 298.15 K (Hartree): -424.261883
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1986.6953765271
Atomization energy at 298.15 K (kcal/mol): -1999.1326049071
Atomization enthalpy at 298.15 K (kcal/mol): -2010.987504935
Atomization free energy at 298.15 K (kcal/mol): -1846.4301722841