Molecule SMILES: CC12CC3(O)C1CC23O
Rotational constants A, B, C (GHz): 2.38048, 1.66349, 1.50886
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1005.1215
Zero-point vibrational energy (Hartree): 0.157591
Internal energy at 0 K (Hartree): -422.960275
Internal energy at 298.15 K (Hartree): -422.951652
Enthalpy at 298.15 K (Hartree): -422.950707
Free energy at 298.15 K (Hartree): -422.992612
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1820.3929413471
Atomization energy at 298.15 K (kcal/mol): -1831.8688259391
Atomization enthalpy at 298.15 K (kcal/mol): -1842.5371064481
Atomization free energy at 298.15 K (kcal/mol): -1691.173778031