Molecule SMILES: O=C1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 3.41187, 2.04685, 1.68117
Dipole moment mu (Debye): 4.7759
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 766.0771
Zero-point vibrational energy (Hartree): 0.083876
Internal energy at 0 K (Hartree): -377.504568
Internal energy at 298.15 K (Hartree): -377.498055
Enthalpy at 298.15 K (Hartree): -377.497111
Free energy at 298.15 K (Hartree): -377.535461
Heat capacity at 298.15 K (cal/mol K): 23.837
Atomization energy at 0 K (kcal/mol): -1278.4334983351
Atomization energy at 298.15 K (kcal/mol): -1285.012302691
Atomization enthalpy at 298.15 K (kcal/mol): -1291.530866183
Atomization free energy at 298.15 K (kcal/mol): -1197.188025578