Molecule SMILES: CNC1COC1=N
Rotational constants A, B, C (GHz): 4.29545, 2.36511, 1.63571
Dipole moment mu (Debye): 2.7918
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 758.7174
Zero-point vibrational energy (Hartree): 0.125952
Internal energy at 0 K (Hartree): -341.814212
Internal energy at 298.15 K (Hartree): -341.807175
Enthalpy at 298.15 K (Hartree): -341.806231
Free energy at 298.15 K (Hartree): -341.845411
Heat capacity at 298.15 K (cal/mol K): 25.105
Atomization energy at 0 K (kcal/mol): -1375.900706251
Atomization energy at 298.15 K (kcal/mol): -1384.815726614
Atomization enthalpy at 298.15 K (kcal/mol): -1393.11390563
Atomization free energy at 298.15 K (kcal/mol): -1277.232446109