Molecule SMILES: CC12OC3CC1C23C
Rotational constants A, B, C (GHz): 2.69815, 2.49354, 1.82851
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 831.5081
Zero-point vibrational energy (Hartree): 0.153177
Internal energy at 0 K (Hartree): -347.750848
Internal energy at 298.15 K (Hartree): -347.743379
Enthalpy at 298.15 K (Hartree): -347.742435
Free energy at 298.15 K (Hartree): -347.782055
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1729.4995177151
Atomization energy at 298.15 K (kcal/mol): -1740.810994949
Atomization enthalpy at 298.15 K (kcal/mol): -1750.887534471
Atomization free energy at 298.15 K (kcal/mol): -1608.954411306