Molecule SMILES: CC12CC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.86476, 1.74401, 1.65282
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 877.4594
Zero-point vibrational energy (Hartree): 0.153227
Internal energy at 0 K (Hartree): -347.725352
Internal energy at 298.15 K (Hartree): -347.717856
Enthalpy at 298.15 K (Hartree): -347.716912
Free energy at 298.15 K (Hartree): -347.756486
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1713.500548251
Atomization energy at 298.15 K (kcal/mol): -1724.795082742
Atomization enthalpy at 298.15 K (kcal/mol): -1734.871622264
Atomization free energy at 298.15 K (kcal/mol): -1592.9096336851