Molecule SMILES: OCC1CC=CCC1O
Rotational constants A, B, C (GHz): 2.65257, 1.24034, 1.00435
Dipole moment mu (Debye): 0.1711
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1251.6536
Zero-point vibrational energy (Hartree): 0.183408
Internal energy at 0 K (Hartree): -424.235757
Internal energy at 298.15 K (Hartree): -424.226635
Enthalpy at 298.15 K (Hartree): -424.225691
Free energy at 298.15 K (Hartree): -424.269391
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1992.917755771
Atomization energy at 298.15 K (kcal/mol): -2005.85761886
Atomization enthalpy at 298.15 K (kcal/mol): -2017.712518888
Atomization free energy at 298.15 K (kcal/mol): -1851.141509856