Molecule SMILES: CNC1COC1=NC
Rotational constants A, B, C (GHz): 2.96042, 1.67054, 1.13493
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1079.1663
Zero-point vibrational energy (Hartree): 0.153499
Internal energy at 0 K (Hartree): -381.097433
Internal energy at 298.15 K (Hartree): -381.088578
Enthalpy at 298.15 K (Hartree): -381.087633
Free energy at 298.15 K (Hartree): -381.131407
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1649.4337618781
Atomization energy at 298.15 K (kcal/mol): -1659.87425662
Atomization enthalpy at 298.15 K (kcal/mol): -1669.950168633
Atomization free energy at 298.15 K (kcal/mol): -1530.008759034