Molecule SMILES: OC12CC(=O)C3CC1C23
Rotational constants A, B, C (GHz): 2.92231, 1.68141, 1.27364
Dipole moment mu (Debye): 3.086
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 983.6851
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -421.817731
Internal energy at 298.15 K (Hartree): -421.810555
Enthalpy at 298.15 K (Hartree): -421.809611
Free energy at 298.15 K (Hartree): -421.849047
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1731.287918365
Atomization energy at 298.15 K (kcal/mol): -1741.894702992
Atomization enthalpy at 298.15 K (kcal/mol): -1751.377619
Atomization free energy at 298.15 K (kcal/mol): -1614.799030132