Molecule SMILES: CN1C=C(CO)OC1=N
Rotational constants A, B, C (GHz): 3.53111, 1.08475, 0.87759
Dipole moment mu (Debye): 2.2048
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1311.0646
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -455.161519
Internal energy at 298.15 K (Hartree): -455.152252
Enthalpy at 298.15 K (Hartree): -455.151308
Free energy at 298.15 K (Hartree): -455.196704
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1649.467019855
Atomization energy at 298.15 K (kcal/mol): -1658.760428145
Atomization enthalpy at 298.15 K (kcal/mol): -1668.243344153
Atomization free energy at 298.15 K (kcal/mol): -1534.789750105