Molecule SMILES: OC1C=C(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.55425, 1.21985, 1.01493
Dipole moment mu (Debye): 4.144
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1129.3199
Zero-point vibrational energy (Hartree): 0.114536
Internal energy at 0 K (Hartree): -416.797101
Internal energy at 298.15 K (Hartree): -416.789712
Enthalpy at 298.15 K (Hartree): -416.788768
Free energy at 298.15 K (Hartree): -416.829133
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1557.80991777
Atomization energy at 298.15 K (kcal/mol): -1566.505309983
Atomization enthalpy at 298.15 K (kcal/mol): -1574.802233981
Atomization free energy at 298.15 K (kcal/mol): -1454.781097587