Molecule SMILES: CC12CC(C)(CCC1)O2
Rotational constants A, B, C (GHz): 2.36217, 1.75339, 1.23338
Dipole moment mu (Debye): 1.4953
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1129.4575
Zero-point vibrational energy (Hartree): 0.206412
Internal energy at 0 K (Hartree): -388.310304
Internal energy at 298.15 K (Hartree): -388.301623
Enthalpy at 298.15 K (Hartree): -388.300679
Free energy at 298.15 K (Hartree): -388.342648
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -2176.029902043
Atomization energy at 298.15 K (kcal/mol): -2191.0242295981
Atomization enthalpy at 298.15 K (kcal/mol): -2204.065121636
Atomization free energy at 298.15 K (kcal/mol): -2020.3292314181