Molecule SMILES: CCN=C1OCCC1O
Rotational constants A, B, C (GHz): 2.87212, 1.09376, 0.84809
Dipole moment mu (Debye): 2.207
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1410.7518
Zero-point vibrational energy (Hartree): 0.171203
Internal energy at 0 K (Hartree): -440.306126
Internal energy at 298.15 K (Hartree): -440.296819
Enthalpy at 298.15 K (Hartree): -440.295875
Free energy at 298.15 K (Hartree): -440.341774
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -1888.4707652481
Atomization energy at 298.15 K (kcal/mol): -1900.405358919
Atomization enthalpy at 298.15 K (kcal/mol): -1911.667262942
Atomization free energy at 298.15 K (kcal/mol): -1754.335696426