Molecule SMILES: OCC1CCC=CCO1
Rotational constants A, B, C (GHz): 2.9519, 1.17684, 0.88876
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1326.6251
Zero-point vibrational energy (Hartree): 0.18372
Internal energy at 0 K (Hartree): -424.224802
Internal energy at 298.15 K (Hartree): -424.215953
Enthalpy at 298.15 K (Hartree): -424.215009
Free energy at 298.15 K (Hartree): -424.258679
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1986.0433946761
Atomization energy at 298.15 K (kcal/mol): -1999.154567722
Atomization enthalpy at 298.15 K (kcal/mol): -2011.00946775
Atomization free energy at 298.15 K (kcal/mol): -1844.419633448