Molecule SMILES: OC1=COC(=N)C=C1
Rotational constants A, B, C (GHz): 5.59783, 1.5842, 1.23476
Dipole moment mu (Debye): 3.5657
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 899.8678
Zero-point vibrational energy (Hartree): 0.096478
Internal energy at 0 K (Hartree): -398.62284
Internal energy at 298.15 K (Hartree): -398.616217
Enthalpy at 298.15 K (Hartree): -398.615273
Free energy at 298.15 K (Hartree): -398.653502
Heat capacity at 298.15 K (cal/mol K): 25.471
Atomization energy at 0 K (kcal/mol): -1364.5785613641
Atomization energy at 298.15 K (kcal/mol): -1371.976892474
Atomization enthalpy at 298.15 K (kcal/mol): -1379.088451971
Atomization free energy at 298.15 K (kcal/mol): -1276.554736389