Molecule SMILES: CC12CC(CCO)(C1)C2
Rotational constants A, B, C (GHz): 4.76682, 0.77989, 0.76175
Dipole moment mu (Debye): 1.3736
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3433
Electronic spatial extent r2 (Bohr^2): 1602.7447
Zero-point vibrational energy (Hartree): 0.205124
Internal energy at 0 K (Hartree): -388.248136
Internal energy at 298.15 K (Hartree): -388.238496
Enthalpy at 298.15 K (Hartree): -388.237552
Free energy at 298.15 K (Hartree): -388.282779
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -2137.0189225311
Atomization energy at 298.15 K (kcal/mol): -2151.4114689551
Atomization enthalpy at 298.15 K (kcal/mol): -2164.452360993
Atomization free energy at 298.15 K (kcal/mol): -1982.7608950971