Molecule SMILES: OCC1CCC=CC1O
Rotational constants A, B, C (GHz): 2.7649, 1.28016, 0.98693
Dipole moment mu (Debye): 2.9541
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1242.7612
Zero-point vibrational energy (Hartree): 0.184189
Internal energy at 0 K (Hartree): -424.237278
Internal energy at 298.15 K (Hartree): -424.228424
Enthalpy at 298.15 K (Hartree): -424.22748
Free energy at 298.15 K (Hartree): -424.270613
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1993.8721969601
Atomization energy at 298.15 K (kcal/mol): -2006.9802324611
Atomization enthalpy at 298.15 K (kcal/mol): -2018.835132489
Atomization free energy at 298.15 K (kcal/mol): -1851.9083258541