Molecule SMILES: OCC1COCCC=C1
Rotational constants A, B, C (GHz): 2.46795, 1.33661, 1.06779
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1213.8275
Zero-point vibrational energy (Hartree): 0.184233
Internal energy at 0 K (Hartree): -424.220183
Internal energy at 298.15 K (Hartree): -424.21135
Enthalpy at 298.15 K (Hartree): -424.210405
Free energy at 298.15 K (Hartree): -424.254134
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1983.1449306051
Atomization energy at 298.15 K (kcal/mol): -1996.266143795
Atomization enthalpy at 298.15 K (kcal/mol): -2008.120416314
Atomization free energy at 298.15 K (kcal/mol): -1841.5676050431