Molecule SMILES: CN1C=NCCOC1=N
Rotational constants A, B, C (GHz): 2.64109, 1.66298, 1.0829
Dipole moment mu (Debye): 1.4375
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1106.9088
Zero-point vibrational energy (Hartree): 0.149858
Internal energy at 0 K (Hartree): -435.278056
Internal energy at 298.15 K (Hartree): -435.269745
Enthalpy at 298.15 K (Hartree): -435.268801
Free energy at 298.15 K (Hartree): -435.311365
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1710.324097693
Atomization energy at 298.15 K (kcal/mol): -1721.105957331
Atomization enthalpy at 298.15 K (kcal/mol): -1731.181869344
Atomization free energy at 298.15 K (kcal/mol): -1587.732056926