Molecule SMILES: CC1(C)OC1CCC=O
Rotational constants A, B, C (GHz): 4.77417, 0.63653, 0.60794
Dipole moment mu (Debye): 3.2512
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1861.2188
Zero-point vibrational energy (Hartree): 0.178525
Internal energy at 0 K (Hartree): -424.229812
Internal energy at 298.15 K (Hartree): -424.219224
Enthalpy at 298.15 K (Hartree): -424.218279
Free energy at 298.15 K (Hartree): -424.266621
Heat capacity at 298.15 K (cal/mol K): 37.244
Atomization energy at 0 K (kcal/mol): -1989.1872147661
Atomization energy at 298.15 K (kcal/mol): -2001.207149661
Atomization enthalpy at 298.15 K (kcal/mol): -2013.06142218
Atomization free energy at 298.15 K (kcal/mol): -1849.403309926