Molecule SMILES: COC1=NNC=CC1=N
Rotational constants A, B, C (GHz): 2.64905, 1.63235, 1.01645
Dipole moment mu (Debye): 4.5493
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1123.5033
Zero-point vibrational energy (Hartree): 0.126233
Internal energy at 0 K (Hartree): -434.068241
Internal energy at 298.15 K (Hartree): -434.060225
Enthalpy at 298.15 K (Hartree): -434.059281
Free energy at 298.15 K (Hartree): -434.100824
Heat capacity at 298.15 K (cal/mol K): 30.048
Atomization energy at 0 K (kcal/mol): -1579.005916772
Atomization energy at 298.15 K (kcal/mol): -1588.195786077
Atomization enthalpy at 298.15 K (kcal/mol): -1597.08570608
Atomization free energy at 298.15 K (kcal/mol): -1469.3292662431