Molecule SMILES: OCCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.39278, 0.82395, 0.72473
Dipole moment mu (Debye): 1.3733
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1548.53
Zero-point vibrational energy (Hartree): 0.172095
Internal energy at 0 K (Hartree): -440.29688
Internal energy at 298.15 K (Hartree): -440.28785
Enthalpy at 298.15 K (Hartree): -440.286906
Free energy at 298.15 K (Hartree): -440.331308
Heat capacity at 298.15 K (cal/mol K): 33.041
Atomization energy at 0 K (kcal/mol): -1882.6688170341
Atomization energy at 298.15 K (kcal/mol): -1894.7772306981
Atomization enthalpy at 298.15 K (kcal/mol): -1906.039134721
Atomization free energy at 298.15 K (kcal/mol): -1747.768187232