Molecule SMILES: CN=C1NC=COC1=N
Rotational constants A, B, C (GHz): 3.10416, 1.49706, 1.01627
Dipole moment mu (Debye): 3.0101
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1123.4505
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -434.078105
Internal energy at 298.15 K (Hartree): -434.069729
Enthalpy at 298.15 K (Hartree): -434.068785
Free energy at 298.15 K (Hartree): -434.111952
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1585.195665548
Atomization energy at 298.15 K (kcal/mol): -1594.159631613
Atomization enthalpy at 298.15 K (kcal/mol): -1603.049551616
Atomization free energy at 298.15 K (kcal/mol): -1476.312186395