Molecule SMILES: CCN=C1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.53506, 1.00995, 0.92563
Dipole moment mu (Debye): 1.8503
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1336.9398
Zero-point vibrational energy (Hartree): 0.146344
Internal energy at 0 K (Hartree): -439.043934
Internal energy at 298.15 K (Hartree): -439.035143
Enthalpy at 298.15 K (Hartree): -439.034199
Free energy at 298.15 K (Hartree): -439.078455
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1724.285545434
Atomization energy at 298.15 K (kcal/mol): -1734.766828261
Atomization enthalpy at 298.15 K (kcal/mol): -1744.842740274
Atomization free energy at 298.15 K (kcal/mol): -1602.814235741