Molecule SMILES: OC1(C#N)C2NC1C=C2
Rotational constants A, B, C (GHz): 2.68752, 1.87957, 1.39269
Dipole moment mu (Debye): 4.7173
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 916.0238
Zero-point vibrational energy (Hartree): 0.113987
Internal energy at 0 K (Hartree): -416.761944
Internal energy at 298.15 K (Hartree): -416.754943
Enthalpy at 298.15 K (Hartree): -416.753998
Free energy at 298.15 K (Hartree): -416.793088
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1535.7485838571
Atomization energy at 298.15 K (kcal/mol): -1544.687449562
Atomization enthalpy at 298.15 K (kcal/mol): -1552.983746051
Atomization free energy at 298.15 K (kcal/mol): -1432.1625356821