Molecule SMILES: OC1CCC=CCOC1
Rotational constants A, B, C (GHz): 2.27131, 1.48054, 1.02152
Dipole moment mu (Debye): 0.7554
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1210.1197
Zero-point vibrational energy (Hartree): 0.184029
Internal energy at 0 K (Hartree): -424.213547
Internal energy at 298.15 K (Hartree): -424.204969
Enthalpy at 298.15 K (Hartree): -424.204025
Free energy at 298.15 K (Hartree): -424.246343
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1978.9807808811
Atomization energy at 298.15 K (kcal/mol): -1992.262008866
Atomization enthalpy at 298.15 K (kcal/mol): -2004.116908894
Atomization free energy at 298.15 K (kcal/mol): -1836.6786824241