Molecule SMILES: COC1=C(N=NO1)C#N
Rotational constants A, B, C (GHz): 2.32599, 1.38489, 0.87284
Dipole moment mu (Debye): 2.3076
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1213.7307
Zero-point vibrational energy (Hartree): 0.075387
Internal energy at 0 K (Hartree): -468.815843
Internal energy at 298.15 K (Hartree): -468.806827
Enthalpy at 298.15 K (Hartree): -468.805882
Free energy at 298.15 K (Hartree): -468.85068
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1284.633287255
Atomization energy at 298.15 K (kcal/mol): -1289.640809075
Atomization enthalpy at 298.15 K (kcal/mol): -1296.1581175491
Atomization free energy at 298.15 K (kcal/mol): -1202.8569418841