Molecule SMILES: NC1=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 4.09297, 1.90813, 1.30142
Dipole moment mu (Debye): 4.7858
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 847.661
Zero-point vibrational energy (Hartree): 0.084988
Internal energy at 0 K (Hartree): -414.729616
Internal energy at 298.15 K (Hartree): -414.722664
Enthalpy at 298.15 K (Hartree): -414.72172
Free energy at 298.15 K (Hartree): -414.76086
Heat capacity at 298.15 K (cal/mol K): 25.469
Atomization energy at 0 K (kcal/mol): -1282.9772910041
Atomization energy at 298.15 K (kcal/mol): -1289.2799914
Atomization enthalpy at 298.15 K (kcal/mol): -1295.798554892
Atomization free energy at 298.15 K (kcal/mol): -1201.696050234