Molecule SMILES: CN1C(=N)OC=C1C
Rotational constants A, B, C (GHz): 3.39478, 2.12077, 1.32706
Dipole moment mu (Debye): 3.5481
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 905.2485
Zero-point vibrational energy (Hartree): 0.130382
Internal energy at 0 K (Hartree): -379.952276
Internal energy at 298.15 K (Hartree): -379.944101
Enthalpy at 298.15 K (Hartree): -379.943157
Free energy at 298.15 K (Hartree): -379.985291
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1558.689057879
Atomization energy at 298.15 K (kcal/mol): -1567.779153253
Atomization enthalpy at 298.15 K (kcal/mol): -1576.669700765
Atomization free energy at 298.15 K (kcal/mol): -1452.033235676