Molecule SMILES: CC12CC(O)(C1)C21CC1
Rotational constants A, B, C (GHz): 2.1081, 1.83362, 1.28836
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1089.3613
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -387.031024
Internal energy at 298.15 K (Hartree): -387.022214
Enthalpy at 298.15 K (Hartree): -387.021269
Free energy at 298.15 K (Hartree): -387.063668
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -2001.1218084371
Atomization energy at 298.15 K (kcal/mol): -2014.2580818431
Atomization enthalpy at 298.15 K (kcal/mol): -2026.112354362
Atomization free energy at 298.15 K (kcal/mol): -1858.9803522841