Molecule SMILES: CCC12CC(O)CC1O2
Rotational constants A, B, C (GHz): 3.10097, 1.21425, 1.09702
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1217.5845
Zero-point vibrational energy (Hartree): 0.182896
Internal energy at 0 K (Hartree): -424.235163
Internal energy at 298.15 K (Hartree): -424.226488
Enthalpy at 298.15 K (Hartree): -424.225544
Free energy at 298.15 K (Hartree): -424.268385
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1992.5450154251
Atomization energy at 298.15 K (kcal/mol): -2005.7653750371
Atomization enthalpy at 298.15 K (kcal/mol): -2017.6202750651
Atomization free energy at 298.15 K (kcal/mol): -1850.5102358021