Molecule SMILES: CC1OC23CCC2CC13
Rotational constants A, B, C (GHz): 3.37559, 1.45987, 1.21654
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1101.994
Zero-point vibrational energy (Hartree): 0.183295
Internal energy at 0 K (Hartree): -387.049041
Internal energy at 298.15 K (Hartree): -387.041122
Enthalpy at 298.15 K (Hartree): -387.040177
Free energy at 298.15 K (Hartree): -387.081314
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -2012.42763809
Atomization energy at 298.15 K (kcal/mol): -2026.123022015
Atomization enthalpy at 298.15 K (kcal/mol): -2037.977294534
Atomization free energy at 298.15 K (kcal/mol): -1870.053376098