Molecule SMILES: CCC1OC1C1CC1O
Rotational constants A, B, C (GHz): 4.09072, 0.80481, 0.7296
Dipole moment mu (Debye): 3.0419
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1616.6259
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -424.187998
Internal energy at 298.15 K (Hartree): -424.178195
Enthalpy at 298.15 K (Hartree): -424.17725
Free energy at 298.15 K (Hartree): -424.223563
Heat capacity at 298.15 K (cal/mol K): 36.02
Atomization energy at 0 K (kcal/mol): -1962.9485534401
Atomization energy at 298.15 K (kcal/mol): -1975.4610829001
Atomization enthalpy at 298.15 K (kcal/mol): -1987.315355419
Atomization free energy at 298.15 K (kcal/mol): -1822.384027404