Molecule SMILES: OC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 3.74171, 2.11011, 1.34922
Dipole moment mu (Debye): 3.2575
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 823.6715
Zero-point vibrational energy (Hartree): 0.084652
Internal energy at 0 K (Hartree): -414.680883
Internal energy at 298.15 K (Hartree): -414.674458
Enthalpy at 298.15 K (Hartree): -414.673514
Free energy at 298.15 K (Hartree): -414.711457
Heat capacity at 298.15 K (cal/mol K): 24.27
Atomization energy at 0 K (kcal/mol): -1252.396894907
Atomization energy at 298.15 K (kcal/mol): -1259.0302925461
Atomization enthalpy at 298.15 K (kcal/mol): -1265.548856038
Atomization free energy at 298.15 K (kcal/mol): -1170.695223107