Molecule SMILES: N=C1NC=COC1=N
Rotational constants A, B, C (GHz): 3.29499, 2.51449, 1.42616
Dipole moment mu (Debye): 3.7939
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 800.6071
Zero-point vibrational energy (Hartree): 0.098021
Internal energy at 0 K (Hartree): -394.802006
Internal energy at 298.15 K (Hartree): -394.79545
Enthalpy at 298.15 K (Hartree): -394.794506
Free energy at 298.15 K (Hartree): -394.832826
Heat capacity at 298.15 K (cal/mol K): 24.933
Atomization energy at 0 K (kcal/mol): -1316.131729019
Atomization energy at 298.15 K (kcal/mol): -1323.571475723
Atomization enthalpy at 298.15 K (kcal/mol): -1330.68303522
Atomization free energy at 298.15 K (kcal/mol): -1227.8468603