Molecule SMILES: O=C1OCC2=CCCC12
Rotational constants A, B, C (GHz): 2.97324, 1.60993, 1.11111
Dipole moment mu (Debye): 4.2916
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1062.0502
Zero-point vibrational energy (Hartree): 0.138478
Internal energy at 0 K (Hartree): -421.879041
Internal energy at 298.15 K (Hartree): -421.871925
Enthalpy at 298.15 K (Hartree): -421.870981
Free energy at 298.15 K (Hartree): -421.910813
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1769.760495155
Atomization energy at 298.15 K (kcal/mol): -1780.404930322
Atomization enthalpy at 298.15 K (kcal/mol): -1789.88784633
Atomization free energy at 298.15 K (kcal/mol): -1653.557751026