Molecule SMILES: OCC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.08105, 1.39913, 1.29106
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1055.6028
Zero-point vibrational energy (Hartree): 0.161069
Internal energy at 0 K (Hartree): -385.849728
Internal energy at 298.15 K (Hartree): -385.842249
Enthalpy at 298.15 K (Hartree): -385.841305
Free energy at 298.15 K (Hartree): -385.881778
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1887.6995566871
Atomization energy at 298.15 K (kcal/mol): -1899.8939390841
Atomization enthalpy at 298.15 K (kcal/mol): -1910.562847102
Atomization free energy at 298.15 K (kcal/mol): -1758.55632196