Molecule SMILES: COCC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.6703, 0.95495, 0.90087
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1384.6246
Zero-point vibrational energy (Hartree): 0.181741
Internal energy at 0 K (Hartree): -387.003521
Internal energy at 298.15 K (Hartree): -386.994749
Enthalpy at 298.15 K (Hartree): -386.993805
Free energy at 298.15 K (Hartree): -387.037287
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1983.86342841
Atomization energy at 298.15 K (kcal/mol): -1997.023547158
Atomization enthalpy at 298.15 K (kcal/mol): -2008.878447186
Atomization free energy at 298.15 K (kcal/mol): -1842.4260373551