Molecule SMILES: CC12CC(O1)C(CO)C2
Rotational constants A, B, C (GHz): 3.32474, 1.1521, 1.03595
Dipole moment mu (Debye): 0.4905
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1245.0273
Zero-point vibrational energy (Hartree): 0.182751
Internal energy at 0 K (Hartree): -424.210426
Internal energy at 298.15 K (Hartree): -424.201727
Enthalpy at 298.15 K (Hartree): -424.200783
Free energy at 298.15 K (Hartree): -424.243535
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -1977.0223252921
Atomization energy at 298.15 K (kcal/mol): -1990.227624688
Atomization enthalpy at 298.15 K (kcal/mol): -2002.0825247161
Atomization free energy at 298.15 K (kcal/mol): -1834.916637152