Molecule SMILES: OCC1(O)CCC=CC1
Rotational constants A, B, C (GHz): 3.1068, 1.22484, 1.07603
Dipole moment mu (Debye): 2.3209
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1203.9796
Zero-point vibrational energy (Hartree): 0.18298
Internal energy at 0 K (Hartree): -424.240577
Internal energy at 298.15 K (Hartree): -424.231556
Enthalpy at 298.15 K (Hartree): -424.230611
Free energy at 298.15 K (Hartree): -424.273772
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1995.942349151
Atomization energy at 298.15 K (kcal/mol): -2008.945590649
Atomization enthalpy at 298.15 K (kcal/mol): -2020.799863168
Atomization free energy at 298.15 K (kcal/mol): -1853.890626785