Molecule SMILES: COCC1CCCO1
Rotational constants A, B, C (GHz): 5.04969, 1.0976, 1.00197
Dipole moment mu (Debye): 1.2517
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1234.9048
Zero-point vibrational energy (Hartree): 0.177496
Internal energy at 0 K (Hartree): -386.136409
Internal energy at 298.15 K (Hartree): -386.127808
Enthalpy at 298.15 K (Hartree): -386.126863
Free energy at 298.15 K (Hartree): -386.170437
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1834.4240425871
Atomization energy at 298.15 K (kcal/mol): -1846.801657612
Atomization enthalpy at 298.15 K (kcal/mol): -1858.063561635
Atomization free energy at 298.15 K (kcal/mol): -1702.0221536231