Molecule SMILES: OCC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.49628, 1.61947, 1.49307
Dipole moment mu (Debye): 2.2533
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 925.1977
Zero-point vibrational energy (Hartree): 0.153709
Internal energy at 0 K (Hartree): -384.946682
Internal energy at 298.15 K (Hartree): -384.938661
Enthalpy at 298.15 K (Hartree): -384.937717
Free energy at 298.15 K (Hartree): -384.978944
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1715.7112624581
Atomization energy at 298.15 K (kcal/mol): -1726.675727215
Atomization enthalpy at 298.15 K (kcal/mol): -1736.752266737
Atomization free energy at 298.15 K (kcal/mol): -1595.572154372