Molecule SMILES: CN1C(=N)OC=C1O
Rotational constants A, B, C (GHz): 3.43359, 2.20063, 1.35253
Dipole moment mu (Debye): 3.9523
Isotropic polarizability alpha (Bohr^3): 60.7
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 850.2761
Zero-point vibrational energy (Hartree): 0.106895
Internal energy at 0 K (Hartree): -415.872769
Internal energy at 298.15 K (Hartree): -415.864851
Enthalpy at 298.15 K (Hartree): -415.863907
Free energy at 298.15 K (Hartree): -415.905535
Heat capacity at 298.15 K (cal/mol K): 28.142
Atomization energy at 0 K (kcal/mol): -1372.464466967
Atomization energy at 298.15 K (kcal/mol): -1379.938099157
Atomization enthalpy at 298.15 K (kcal/mol): -1387.642654659
Atomization free energy at 298.15 K (kcal/mol): -1278.767333123