Molecule SMILES: CC12CC3C(C1)C23CO
Rotational constants A, B, C (GHz): 2.70363, 1.38031, 1.21969
Dipole moment mu (Debye): 1.6651
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1144.759
Zero-point vibrational energy (Hartree): 0.182357
Internal energy at 0 K (Hartree): -387.040205
Internal energy at 298.15 K (Hartree): -387.031404
Enthalpy at 298.15 K (Hartree): -387.03046
Free energy at 298.15 K (Hartree): -387.073479
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -2006.8829685661
Atomization energy at 298.15 K (kcal/mol): -2020.0248895531
Atomization enthalpy at 298.15 K (kcal/mol): -2031.879789581
Atomization free energy at 298.15 K (kcal/mol): -1865.1368430831