Molecule SMILES: CC12CC(C1O)C21CO1
Rotational constants A, B, C (GHz): 2.72863, 1.43936, 1.26617
Dipole moment mu (Debye): 0.4421
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1077.9331
Zero-point vibrational energy (Hartree): 0.157864
Internal energy at 0 K (Hartree): -422.948425
Internal energy at 298.15 K (Hartree): -422.939921
Enthalpy at 298.15 K (Hartree): -422.938977
Free energy at 298.15 K (Hartree): -422.981
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1812.9569596971
Atomization energy at 298.15 K (kcal/mol): -1824.5075178601
Atomization enthalpy at 298.15 K (kcal/mol): -1835.1764258781
Atomization free energy at 298.15 K (kcal/mol): -1683.8871435231