Molecule SMILES: CC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 3.6706, 1.79857, 1.72975
Dipole moment mu (Debye): 4.1407
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 831.6387
Zero-point vibrational energy (Hartree): 0.13133
Internal energy at 0 K (Hartree): -383.774176
Internal energy at 298.15 K (Hartree): -383.76717
Enthalpy at 298.15 K (Hartree): -383.766226
Free energy at 298.15 K (Hartree): -383.805492
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1607.8048148181
Atomization energy at 298.15 K (kcal/mol): -1617.6290957221
Atomization enthalpy at 298.15 K (kcal/mol): -1626.519643234
Atomization free energy at 298.15 K (kcal/mol): -1500.4430449901