Molecule SMILES: CC12CC(C)(C1O)C2O
Rotational constants A, B, C (GHz): 1.93299, 1.69064, 1.26758
Dipole moment mu (Debye): 2.3982
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1134.4948
Zero-point vibrational energy (Hartree): 0.180205
Internal energy at 0 K (Hartree): -424.184851
Internal energy at 298.15 K (Hartree): -424.175048
Enthalpy at 298.15 K (Hartree): -424.174104
Free energy at 298.15 K (Hartree): -424.218477
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -1960.9737826171
Atomization energy at 298.15 K (kcal/mol): -1973.4863120771
Atomization enthalpy at 298.15 K (kcal/mol): -1985.341212105
Atomization free energy at 298.15 K (kcal/mol): -1819.1925166301