Molecule SMILES: CC12CC3(O)CC1(C)C23
Rotational constants A, B, C (GHz): 2.66493, 1.56594, 1.18045
Dipole moment mu (Debye): 1.1438
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1125.9693
Zero-point vibrational energy (Hartree): 0.180782
Internal energy at 0 K (Hartree): -387.05232
Internal energy at 298.15 K (Hartree): -387.043241
Enthalpy at 298.15 K (Hartree): -387.042297
Free energy at 298.15 K (Hartree): -387.085203
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -2014.4852401011
Atomization energy at 298.15 K (kcal/mol): -2027.4527135861
Atomization enthalpy at 298.15 K (kcal/mol): -2039.307613614
Atomization free energy at 298.15 K (kcal/mol): -1872.493758599