Molecule SMILES: O=C1COC2CCC2=C1
Rotational constants A, B, C (GHz): 3.57907, 1.37341, 1.04376
Dipole moment mu (Debye): 3.7747
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1114.4993
Zero-point vibrational energy (Hartree): 0.137092
Internal energy at 0 K (Hartree): -421.833317
Internal energy at 298.15 K (Hartree): -421.825997
Enthalpy at 298.15 K (Hartree): -421.825053
Free energy at 298.15 K (Hartree): -421.865162
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1741.0682736391
Atomization energy at 298.15 K (kcal/mol): -1751.58469697
Atomization enthalpy at 298.15 K (kcal/mol): -1761.067612978
Atomization free energy at 298.15 K (kcal/mol): -1624.911337667