Molecule SMILES: CC12CC=CC3C(O1)C23
Rotational constants A, B, C (GHz): 2.75759, 1.99341, 1.45941
Dipole moment mu (Debye): 1.5384
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 949.5903
Zero-point vibrational energy (Hartree): 0.160449
Internal energy at 0 K (Hartree): -385.870721
Internal energy at 298.15 K (Hartree): -385.863534
Enthalpy at 298.15 K (Hartree): -385.86259
Free energy at 298.15 K (Hartree): -385.901691
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1900.8728531241
Atomization energy at 298.15 K (kcal/mol): -1913.2504681491
Atomization enthalpy at 298.15 K (kcal/mol): -1923.919376167
Atomization free energy at 298.15 K (kcal/mol): -1771.0519086771