Molecule SMILES: CC12CC3(O)C1C=CC23
Rotational constants A, B, C (GHz): 2.53284, 1.92632, 1.41697
Dipole moment mu (Debye): 1.4725
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 978.9197
Zero-point vibrational energy (Hartree): 0.159169
Internal energy at 0 K (Hartree): -385.845616
Internal energy at 298.15 K (Hartree): -385.837858
Enthalpy at 298.15 K (Hartree): -385.836913
Free energy at 298.15 K (Hartree): -385.877098
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1885.1192396791
Atomization energy at 298.15 K (kcal/mol): -1897.138547065
Atomization enthalpy at 298.15 K (kcal/mol): -1907.806827574
Atomization free energy at 298.15 K (kcal/mol): -1755.61957984