Molecule SMILES: N=C1N=COC=N1
Rotational constants A, B, C (GHz): 6.1468, 2.96763, 2.00138
Dipole moment mu (Debye): 4.1255
Isotropic polarizability alpha (Bohr^3): 51.09
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 575.5169
Zero-point vibrational energy (Hartree): 0.069314
Internal energy at 0 K (Hartree): -355.514134
Internal energy at 298.15 K (Hartree): -355.508965
Enthalpy at 298.15 K (Hartree): -355.508021
Free energy at 298.15 K (Hartree): -355.543475
Heat capacity at 298.15 K (cal/mol K): 18.417
Atomization energy at 0 K (kcal/mol): -1039.680129033
Atomization energy at 298.15 K (kcal/mol): -1045.323944979
Atomization enthalpy at 298.15 K (kcal/mol): -1050.65714397
Atomization free energy at 298.15 K (kcal/mol): -972.96525468