Molecule SMILES: OC12CC3(O)CC1C23
Rotational constants A, B, C (GHz): 4.26335, 1.86291, 1.62578
Dipole moment mu (Debye): 2.3052
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 813.2214
Zero-point vibrational energy (Hartree): 0.12975
Internal energy at 0 K (Hartree): -383.679391
Internal energy at 298.15 K (Hartree): -383.672354
Enthalpy at 298.15 K (Hartree): -383.67141
Free energy at 298.15 K (Hartree): -383.70999
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1548.3263742531
Atomization energy at 298.15 K (kcal/mol): -1558.131202378
Atomization enthalpy at 298.15 K (kcal/mol): -1567.02174989
Atomization free energy at 298.15 K (kcal/mol): -1440.514680472