Molecule SMILES: C1C2C=CC3OCCC123
Rotational constants A, B, C (GHz): 2.79344, 1.89587, 1.39521
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 966.2184
Zero-point vibrational energy (Hartree): 0.162319
Internal energy at 0 K (Hartree): -385.891282
Internal energy at 298.15 K (Hartree): -385.884386
Enthalpy at 298.15 K (Hartree): -385.883441
Free energy at 298.15 K (Hartree): -385.922331
Heat capacity at 298.15 K (cal/mol K): 28.512
Atomization energy at 0 K (kcal/mol): -1913.775065673
Atomization energy at 298.15 K (kcal/mol): -1926.3352858171
Atomization enthalpy at 298.15 K (kcal/mol): -1937.003566326
Atomization free energy at 298.15 K (kcal/mol): -1784.003694437