Molecule SMILES: CCC1CC=C2COC12
Rotational constants A, B, C (GHz): 2.84653, 1.3369, 1.06521
Dipole moment mu (Debye): 1.3592
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1213.33
Zero-point vibrational energy (Hartree): 0.183266
Internal energy at 0 K (Hartree): -387.060036
Internal energy at 298.15 K (Hartree): -387.051554
Enthalpy at 298.15 K (Hartree): -387.05061
Free energy at 298.15 K (Hartree): -387.093245
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -2019.3270995451
Atomization energy at 298.15 K (kcal/mol): -2032.6691959031
Atomization enthalpy at 298.15 K (kcal/mol): -2044.524095931
Atomization free energy at 298.15 K (kcal/mol): -1877.5401859771