Molecule SMILES: CN1N=C(C)OC1=N
Rotational constants A, B, C (GHz): 3.92391, 1.84723, 1.27609
Dipole moment mu (Debye): 2.1484
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 933.8293
Zero-point vibrational energy (Hartree): 0.11863
Internal energy at 0 K (Hartree): -396.003053
Internal energy at 298.15 K (Hartree): -395.994976
Enthalpy at 298.15 K (Hartree): -395.994032
Free energy at 298.15 K (Hartree): -396.036209
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1441.947911028
Atomization energy at 298.15 K (kcal/mol): -1450.210322031
Atomization enthalpy at 298.15 K (kcal/mol): -1458.507873538
Atomization free energy at 298.15 K (kcal/mol): -1341.757941561