Molecule SMILES: CCC1(CO)CC1C
Rotational constants A, B, C (GHz): 2.50639, 1.65601, 1.19998
Dipole moment mu (Debye): 1.3093
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1116.2714
Zero-point vibrational energy (Hartree): 0.198641
Internal energy at 0 K (Hartree): -350.194611
Internal energy at 298.15 K (Hartree): -350.184729
Enthalpy at 298.15 K (Hartree): -350.183784
Free energy at 298.15 K (Hartree): -350.229027
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -2007.279554254
Atomization energy at 298.15 K (kcal/mol): -2020.6310632471
Atomization enthalpy at 298.15 K (kcal/mol): -2033.07895928
Atomization free energy at 298.15 K (kcal/mol): -1862.006200682