Molecule SMILES: OC1C2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.88183, 1.82783, 1.63182
Dipole moment mu (Debye): 3.019
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 881.0973
Zero-point vibrational energy (Hartree): 0.138488
Internal energy at 0 K (Hartree): -421.794657
Internal energy at 298.15 K (Hartree): -421.78831
Enthalpy at 298.15 K (Hartree): -421.787366
Free energy at 298.15 K (Hartree): -421.82488
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1716.808775699
Atomization energy at 298.15 K (kcal/mol): -1727.9357652871
Atomization enthalpy at 298.15 K (kcal/mol): -1737.418681295
Atomization free energy at 298.15 K (kcal/mol): -1599.6340201291