Molecule SMILES: CN1C(=O)CC=CC1=N
Rotational constants A, B, C (GHz): 2.2395, 1.96979, 1.0616
Dipole moment mu (Debye): 3.4378
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1088.5646
Zero-point vibrational energy (Hartree): 0.137788
Internal energy at 0 K (Hartree): -418.071572
Internal energy at 298.15 K (Hartree): -418.063413
Enthalpy at 298.15 K (Hartree): -418.062469
Free energy at 298.15 K (Hartree): -418.104683
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1729.700320595
Atomization energy at 298.15 K (kcal/mol): -1739.689636366
Atomization enthalpy at 298.15 K (kcal/mol): -1749.172552374
Atomization free energy at 298.15 K (kcal/mol): -1613.977620851