Molecule SMILES: CC1OC2C3CC2C13C
Rotational constants A, B, C (GHz): 2.64529, 1.85204, 1.34781
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1027.7526
Zero-point vibrational energy (Hartree): 0.183316
Internal energy at 0 K (Hartree): -387.05907
Internal energy at 298.15 K (Hartree): -387.051206
Enthalpy at 298.15 K (Hartree): -387.050262
Free energy at 298.15 K (Hartree): -387.090826
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -2018.7209258511
Atomization energy at 298.15 K (kcal/mol): -2032.450822771
Atomization enthalpy at 298.15 K (kcal/mol): -2044.305722799
Atomization free energy at 298.15 K (kcal/mol): -1876.022241706