Molecule SMILES: CC12CC(C)(O1)C21CO1
Rotational constants A, B, C (GHz): 2.08326, 1.9098, 1.29508
Dipole moment mu (Debye): 0.0551
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1064.1592
Zero-point vibrational energy (Hartree): 0.156304
Internal energy at 0 K (Hartree): -422.947714
Internal energy at 298.15 K (Hartree): -422.938915
Enthalpy at 298.15 K (Hartree): -422.937971
Free energy at 298.15 K (Hartree): -422.980546
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1812.5108007981
Atomization energy at 298.15 K (kcal/mol): -1823.8762438061
Atomization enthalpy at 298.15 K (kcal/mol): -1834.545151824
Atomization free energy at 298.15 K (kcal/mol): -1683.6022544371