Molecule SMILES: CC12CC3C1C(C=O)C23
Rotational constants A, B, C (GHz): 3.05532, 1.53948, 1.20884
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1061.165
Zero-point vibrational energy (Hartree): 0.158228
Internal energy at 0 K (Hartree): -385.827499
Internal energy at 298.15 K (Hartree): -385.819466
Enthalpy at 298.15 K (Hartree): -385.818522
Free energy at 298.15 K (Hartree): -385.860045
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1873.7506591261
Atomization energy at 298.15 K (kcal/mol): -1885.5974015371
Atomization enthalpy at 298.15 K (kcal/mol): -1896.266309555
Atomization free energy at 298.15 K (kcal/mol): -1744.9186688631