Molecule SMILES: CC12CC(O1)C2(O)CO
Rotational constants A, B, C (GHz): 2.71943, 1.30971, 1.26971
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1108.7659
Zero-point vibrational energy (Hartree): 0.157609
Internal energy at 0 K (Hartree): -460.095913
Internal energy at 298.15 K (Hartree): -460.087161
Enthalpy at 298.15 K (Hartree): -460.086216
Free energy at 298.15 K (Hartree): -460.128982
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -1768.8311543261
Atomization energy at 298.15 K (kcal/mol): -1780.225462748
Atomization enthalpy at 298.15 K (kcal/mol): -1790.893743257
Atomization free energy at 298.15 K (kcal/mol): -1639.815303926