Molecule SMILES: CNC(=NC)C(=O)OC
Rotational constants A, B, C (GHz): 2.21565, 1.26288, 0.83825
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1405.8122
Zero-point vibrational energy (Hartree): 0.156523
Internal energy at 0 K (Hartree): -456.36464
Internal energy at 298.15 K (Hartree): -456.35362
Enthalpy at 298.15 K (Hartree): -456.352675
Free energy at 298.15 K (Hartree): -456.401791
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1776.58465553
Atomization energy at 298.15 K (kcal/mol): -1786.555146031
Atomization enthalpy at 298.15 K (kcal/mol): -1797.22342654
Atomization free energy at 298.15 K (kcal/mol): -1649.770106702