Molecule SMILES: CC12CC3C(O)(C1)C23O
Rotational constants A, B, C (GHz): 2.46772, 1.58243, 1.39858
Dipole moment mu (Debye): 2.1639
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1037.8448
Zero-point vibrational energy (Hartree): 0.15777
Internal energy at 0 K (Hartree): -422.96793
Internal energy at 298.15 K (Hartree): -422.959302
Enthalpy at 298.15 K (Hartree): -422.958358
Free energy at 298.15 K (Hartree): -423.00032
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1825.1965227421
Atomization energy at 298.15 K (kcal/mol): -1836.669269789
Atomization enthalpy at 298.15 K (kcal/mol): -1847.338177807
Atomization free energy at 298.15 K (kcal/mol): -1696.010617403