Molecule SMILES: CC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.66215, 2.2275, 1.77544
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 809.5861
Zero-point vibrational energy (Hartree): 0.154958
Internal energy at 0 K (Hartree): -347.799646
Internal energy at 298.15 K (Hartree): -347.792881
Enthalpy at 298.15 K (Hartree): -347.791937
Free energy at 298.15 K (Hartree): -347.829934
Heat capacity at 298.15 K (cal/mol K): 27.791
Atomization energy at 0 K (kcal/mol): -1760.120701897
Atomization energy at 298.15 K (kcal/mol): -1771.8739454671
Atomization enthalpy at 298.15 K (kcal/mol): -1781.950484989
Atomization free energy at 298.15 K (kcal/mol): -1638.998914717