Molecule SMILES: CC12CC1C(O)C21CO1
Rotational constants A, B, C (GHz): 2.13028, 1.85353, 1.21403
Dipole moment mu (Debye): 2.6795
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1075.0739
Zero-point vibrational energy (Hartree): 0.157698
Internal energy at 0 K (Hartree): -422.974365
Internal energy at 298.15 K (Hartree): -422.965612
Enthalpy at 298.15 K (Hartree): -422.964668
Free energy at 298.15 K (Hartree): -423.007359
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1829.234543157
Atomization energy at 298.15 K (kcal/mol): -1840.6288515791
Atomization enthalpy at 298.15 K (kcal/mol): -1851.2977595971
Atomization free energy at 298.15 K (kcal/mol): -1700.4276532541