Molecule SMILES: C1OC2C1C1N=COC21
Rotational constants A, B, C (GHz): 3.09648, 1.88262, 1.74614
Dipole moment mu (Debye): 1.9625
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 837.9142
Zero-point vibrational energy (Hartree): 0.12736
Internal energy at 0 K (Hartree): -437.85167
Internal energy at 298.15 K (Hartree): -437.84547
Enthalpy at 298.15 K (Hartree): -437.844526
Free energy at 298.15 K (Hartree): -437.882313
Heat capacity at 298.15 K (cal/mol K): 24.776
Atomization energy at 0 K (kcal/mol): -1603.9807749721
Atomization energy at 298.15 K (kcal/mol): -1614.31082813
Atomization enthalpy at 298.15 K (kcal/mol): -1623.200748133
Atomization free energy at 298.15 K (kcal/mol): -1493.446947149