Molecule SMILES: OCC1C=CCCC1O
Rotational constants A, B, C (GHz): 2.7219, 1.23296, 0.99657
Dipole moment mu (Debye): 0.5526
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1258.1043
Zero-point vibrational energy (Hartree): 0.183465
Internal energy at 0 K (Hartree): -424.235026
Internal energy at 298.15 K (Hartree): -424.225913
Enthalpy at 298.15 K (Hartree): -424.224969
Free energy at 298.15 K (Hartree): -424.268654
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1992.4590466921
Atomization energy at 298.15 K (kcal/mol): -2005.404557362
Atomization enthalpy at 298.15 K (kcal/mol): -2017.25945739
Atomization free energy at 298.15 K (kcal/mol): -1850.6790357231