Molecule SMILES: CCC12CC(C)(CC1)O2
Rotational constants A, B, C (GHz): 3.20909, 1.21565, 1.12128
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1247.1381
Zero-point vibrational energy (Hartree): 0.205647
Internal energy at 0 K (Hartree): -388.296652
Internal energy at 298.15 K (Hartree): -388.287564
Enthalpy at 298.15 K (Hartree): -388.28662
Free energy at 298.15 K (Hartree): -388.329984
Heat capacity at 298.15 K (cal/mol K): 35.927
Atomization energy at 0 K (kcal/mol): -2167.4631491751
Atomization energy at 298.15 K (kcal/mol): -2182.2020805671
Atomization enthalpy at 298.15 K (kcal/mol): -2195.242972605
Atomization free energy at 298.15 K (kcal/mol): -2012.3824574421