Molecule SMILES: CC(CO)C1CC1O
Rotational constants A, B, C (GHz): 3.10351, 1.34553, 1.05455
Dipole moment mu (Debye): 2.7745
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1160.3812
Zero-point vibrational energy (Hartree): 0.175446
Internal energy at 0 K (Hartree): -386.117762
Internal energy at 298.15 K (Hartree): -386.10834
Enthalpy at 298.15 K (Hartree): -386.107396
Free energy at 298.15 K (Hartree): -386.15183
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1822.7228822641
Atomization energy at 298.15 K (kcal/mol): -1834.5853124
Atomization enthalpy at 298.15 K (kcal/mol): -1845.847843932
Atomization free energy at 298.15 K (kcal/mol): -1690.34609366