Molecule SMILES: CNC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.65332, 1.99322, 1.2636
Dipole moment mu (Debye): 2.9064
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 995.7073
Zero-point vibrational energy (Hartree): 0.153791
Internal energy at 0 K (Hartree): -381.110633
Internal energy at 298.15 K (Hartree): -381.102146
Enthalpy at 298.15 K (Hartree): -381.101202
Free energy at 298.15 K (Hartree): -381.143656
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1657.716880678
Atomization energy at 298.15 K (kcal/mol): -1668.388298732
Atomization enthalpy at 298.15 K (kcal/mol): -1678.464838254
Atomization free energy at 298.15 K (kcal/mol): -1537.695116775