Molecule SMILES: O=C1NC=CC2CN12
Rotational constants A, B, C (GHz): 3.40816, 2.57058, 1.59262
Dipole moment mu (Debye): 3.9499
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 764.5948
Zero-point vibrational energy (Hartree): 0.109765
Internal energy at 0 K (Hartree): -378.739131
Internal energy at 298.15 K (Hartree): -378.732806
Enthalpy at 298.15 K (Hartree): -378.731861
Free energy at 298.15 K (Hartree): -378.769707
Heat capacity at 298.15 K (cal/mol K): 24.35
Atomization energy at 0 K (kcal/mol): -1425.281271988
Atomization energy at 298.15 K (kcal/mol): -1433.755153524
Atomization enthalpy at 298.15 K (kcal/mol): -1441.459081517
Atomization free energy at 298.15 K (kcal/mol): -1330.465917106