Molecule SMILES: CCC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 4.18366, 1.0109, 0.92011
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1354.838
Zero-point vibrational energy (Hartree): 0.183796
Internal energy at 0 K (Hartree): -387.091442
Internal energy at 298.15 K (Hartree): -387.082973
Enthalpy at 298.15 K (Hartree): -387.082029
Free energy at 298.15 K (Hartree): -387.125068
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -2039.034647199
Atomization energy at 298.15 K (kcal/mol): -2052.3849011741
Atomization enthalpy at 298.15 K (kcal/mol): -2064.239801202
Atomization free energy at 298.15 K (kcal/mol): -1897.5094048841