Molecule SMILES: CC12CC1C(C)(CO)O2
Rotational constants A, B, C (GHz): 2.92766, 1.22278, 1.14845
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1202.7473
Zero-point vibrational energy (Hartree): 0.180444
Internal energy at 0 K (Hartree): -424.195022
Internal energy at 298.15 K (Hartree): -424.185609
Enthalpy at 298.15 K (Hartree): -424.184665
Free energy at 298.15 K (Hartree): -424.228601
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1967.3561766561
Atomization energy at 298.15 K (kcal/mol): -1980.1134346261
Atomization enthalpy at 298.15 K (kcal/mol): -1991.968334654
Atomization free energy at 298.15 K (kcal/mol): -1825.5454177461