Molecule SMILES: CNC1=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.69678, 1.22934, 0.93019
Dipole moment mu (Debye): 4.0893
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1197.6586
Zero-point vibrational energy (Hartree): 0.113377
Internal energy at 0 K (Hartree): -454.003722
Internal energy at 298.15 K (Hartree): -453.995409
Enthalpy at 298.15 K (Hartree): -453.994465
Free energy at 298.15 K (Hartree): -454.03729
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1550.790602096
Atomization energy at 298.15 K (kcal/mol): -1558.905548484
Atomization enthalpy at 298.15 K (kcal/mol): -1567.202472482
Atomization free energy at 298.15 K (kcal/mol): -1448.469612065