Molecule SMILES: COCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.43905, 1.01769, 0.93801
Dipole moment mu (Debye): 0.9856
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1339.8606
Zero-point vibrational energy (Hartree): 0.182837
Internal energy at 0 K (Hartree): -387.02621
Internal energy at 298.15 K (Hartree): -387.01778
Enthalpy at 298.15 K (Hartree): -387.016836
Free energy at 298.15 K (Hartree): -387.05967
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1998.100980111
Atomization energy at 298.15 K (kcal/mol): -2011.4757069371
Atomization enthalpy at 298.15 K (kcal/mol): -2023.330606965
Atomization free energy at 298.15 K (kcal/mol): -1856.4715713021