Molecule SMILES: CC12CC3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 2.89837, 1.75026, 1.38388
Dipole moment mu (Debye): 1.1817
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 987.9646
Zero-point vibrational energy (Hartree): 0.159437
Internal energy at 0 K (Hartree): -385.818046
Internal energy at 298.15 K (Hartree): -385.810658
Enthalpy at 298.15 K (Hartree): -385.809714
Free energy at 298.15 K (Hartree): -385.849197
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1867.818816549
Atomization energy at 298.15 K (kcal/mol): -1880.0703022651
Atomization enthalpy at 298.15 K (kcal/mol): -1890.739210283
Atomization free energy at 298.15 K (kcal/mol): -1738.1114512311