Molecule SMILES: CC12CC3CC(C1)C23O
Rotational constants A, B, C (GHz): 2.33756, 1.77419, 1.59294
Dipole moment mu (Debye): 1.1433
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1002.5379
Zero-point vibrational energy (Hartree): 0.182848
Internal energy at 0 K (Hartree): -387.057728
Internal energy at 298.15 K (Hartree): -387.049545
Enthalpy at 298.15 K (Hartree): -387.048601
Free energy at 298.15 K (Hartree): -387.089641
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -2017.8788087731
Atomization energy at 298.15 K (kcal/mol): -2031.4085303221
Atomization enthalpy at 298.15 K (kcal/mol): -2043.26343035
Atomization free energy at 298.15 K (kcal/mol): -1875.278643541