Molecule SMILES: O=C1NC(CC#N)C=C1
Rotational constants A, B, C (GHz): 3.65084, 1.04645, 0.84864
Dipole moment mu (Debye): 4.8153
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1274.6824
Zero-point vibrational energy (Hartree): 0.113754
Internal energy at 0 K (Hartree): -416.868692
Internal energy at 298.15 K (Hartree): -416.860703
Enthalpy at 298.15 K (Hartree): -416.859758
Free energy at 298.15 K (Hartree): -416.902031
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1602.7339145891
Atomization energy at 298.15 K (kcal/mol): -1611.0528014021
Atomization enthalpy at 298.15 K (kcal/mol): -1619.349097891
Atomization free energy at 298.15 K (kcal/mol): -1500.525248669