Molecule SMILES: CNC1C(C)OC1=NC
Rotational constants A, B, C (GHz): 1.93177, 1.46866, 0.92085
Dipole moment mu (Debye): 2.4439
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1351.1888
Zero-point vibrational energy (Hartree): 0.181366
Internal energy at 0 K (Hartree): -420.393747
Internal energy at 298.15 K (Hartree): -420.383463
Enthalpy at 298.15 K (Hartree): -420.382519
Free energy at 298.15 K (Hartree): -420.429411
Heat capacity at 298.15 K (cal/mol K): 36.343
Atomization energy at 0 K (kcal/mol): -1931.1827928421
Atomization energy at 298.15 K (kcal/mol): -1943.3928629641
Atomization enthalpy at 298.15 K (kcal/mol): -1955.247762992
Atomization free energy at 298.15 K (kcal/mol): -1790.320200031