Molecule SMILES: CC12CC(O)C1CCO2
Rotational constants A, B, C (GHz): 2.32413, 1.675, 1.26628
Dipole moment mu (Debye): 0.4602
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1085.8232
Zero-point vibrational energy (Hartree): 0.182833
Internal energy at 0 K (Hartree): -424.227701
Internal energy at 298.15 K (Hartree): -424.219104
Enthalpy at 298.15 K (Hartree): -424.21816
Free energy at 298.15 K (Hartree): -424.260691
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1987.8625432671
Atomization energy at 298.15 K (kcal/mol): -2001.1318485811
Atomization enthalpy at 298.15 K (kcal/mol): -2012.9867486091
Atomization free energy at 298.15 K (kcal/mol): -1845.682181556