Molecule SMILES: CC1=CCCOCC1O
Rotational constants A, B, C (GHz): 2.23481, 1.53536, 1.1021
Dipole moment mu (Debye): 1.9796
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1189.0385
Zero-point vibrational energy (Hartree): 0.183287
Internal energy at 0 K (Hartree): -424.22821
Internal energy at 298.15 K (Hartree): -424.219173
Enthalpy at 298.15 K (Hartree): -424.218229
Free energy at 298.15 K (Hartree): -424.262109
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1988.1819453481
Atomization energy at 298.15 K (kcal/mol): -2001.1751467021
Atomization enthalpy at 298.15 K (kcal/mol): -2013.0300467301
Atomization free energy at 298.15 K (kcal/mol): -1846.5719893181