Molecule SMILES: O=C1CC2CN2C=C1
Rotational constants A, B, C (GHz): 4.43388, 1.88368, 1.4263
Dipole moment mu (Debye): 3.5696
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 842.5321
Zero-point vibrational energy (Hartree): 0.120699
Internal energy at 0 K (Hartree): -362.665461
Internal energy at 298.15 K (Hartree): -362.65895
Enthalpy at 298.15 K (Hartree): -362.658006
Free energy at 298.15 K (Hartree): -362.69659
Heat capacity at 298.15 K (cal/mol K): 24.874
Atomization energy at 0 K (kcal/mol): -1527.656855302
Atomization energy at 298.15 K (kcal/mol): -1536.903200417
Atomization enthalpy at 298.15 K (kcal/mol): -1545.200751924
Atomization free energy at 298.15 K (kcal/mol): -1426.8111389301