Molecule SMILES: CN1C(=N)COC1=N
Rotational constants A, B, C (GHz): 3.2582, 2.27081, 1.36112
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 864.8333
Zero-point vibrational energy (Hartree): 0.120519
Internal energy at 0 K (Hartree): -396.018404
Internal energy at 298.15 K (Hartree): -396.010832
Enthalpy at 298.15 K (Hartree): -396.009888
Free energy at 298.15 K (Hartree): -396.05086
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1451.580801687
Atomization energy at 298.15 K (kcal/mol): -1460.160104735
Atomization enthalpy at 298.15 K (kcal/mol): -1468.457656242
Atomization free energy at 298.15 K (kcal/mol): -1350.95157592