Molecule SMILES: CC12CC(CO1)C2O
Rotational constants A, B, C (GHz): 2.7105, 2.40173, 1.96055
Dipole moment mu (Debye): 2.7331
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 803.229
Zero-point vibrational energy (Hartree): 0.154186
Internal energy at 0 K (Hartree): -384.922303
Internal energy at 298.15 K (Hartree): -384.914956
Enthalpy at 298.15 K (Hartree): -384.914012
Free energy at 298.15 K (Hartree): -384.953252
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1700.4132205471
Atomization energy at 298.15 K (kcal/mol): -1711.8006263701
Atomization enthalpy at 298.15 K (kcal/mol): -1721.877165892
Atomization free energy at 298.15 K (kcal/mol): -1579.4501931441