Molecule SMILES: OC1=NC=COC1=N
Rotational constants A, B, C (GHz): 3.33558, 2.53029, 1.43883
Dipole moment mu (Debye): 2.5034
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 782.2138
Zero-point vibrational energy (Hartree): 0.085581
Internal energy at 0 K (Hartree): -414.685239
Internal energy at 298.15 K (Hartree): -414.679032
Enthalpy at 298.15 K (Hartree): -414.678088
Free energy at 298.15 K (Hartree): -414.715676
Heat capacity at 298.15 K (cal/mol K): 23.626
Atomization energy at 0 K (kcal/mol): -1255.1303241111
Atomization energy at 298.15 K (kcal/mol): -1261.900518712
Atomization enthalpy at 298.15 K (kcal/mol): -1268.419082204
Atomization free energy at 298.15 K (kcal/mol): -1173.342683578