Molecule SMILES: CN1C=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.2979, 1.45763, 1.01724
Dipole moment mu (Debye): 4.7959
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1100.6155
Zero-point vibrational energy (Hartree): 0.113725
Internal energy at 0 K (Hartree): -454.009627
Internal energy at 298.15 K (Hartree): -454.00173
Enthalpy at 298.15 K (Hartree): -454.000786
Free energy at 298.15 K (Hartree): -454.042434
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1554.4960427411
Atomization energy at 298.15 K (kcal/mol): -1562.872032873
Atomization enthalpy at 298.15 K (kcal/mol): -1571.168956871
Atomization free energy at 298.15 K (kcal/mol): -1451.697518361