Molecule SMILES: CC1=NC=C(N1)OC=N
Rotational constants A, B, C (GHz): 6.28225, 0.83937, 0.75828
Dipole moment mu (Debye): 2.3896
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1462.3107
Zero-point vibrational energy (Hartree): 0.124763
Internal energy at 0 K (Hartree): -434.102462
Internal energy at 298.15 K (Hartree): -434.093847
Enthalpy at 298.15 K (Hartree): -434.092903
Free energy at 298.15 K (Hartree): -434.136642
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1600.479902261
Atomization energy at 298.15 K (kcal/mol): -1609.293893675
Atomization enthalpy at 298.15 K (kcal/mol): -1618.183813678
Atomization free energy at 298.15 K (kcal/mol): -1491.805383605