Molecule SMILES: OC1C2N=COC12C#N
Rotational constants A, B, C (GHz): 2.98066, 1.54401, 1.3013
Dipole moment mu (Debye): 3.4595
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 950.8089
Zero-point vibrational energy (Hartree): 0.089426
Internal energy at 0 K (Hartree): -452.733808
Internal energy at 298.15 K (Hartree): -452.726361
Enthalpy at 298.15 K (Hartree): -452.725416
Free energy at 298.15 K (Hartree): -452.765841
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1381.7597577841
Atomization energy at 298.15 K (kcal/mol): -1388.641021478
Atomization enthalpy at 298.15 K (kcal/mol): -1395.751325957
Atomization free energy at 298.15 K (kcal/mol): -1291.8465032101