Molecule SMILES: C(=O)c1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.33279, 1.61492, 0.95429
Dipole moment mu (Debye): 3.591
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1088.7029
Zero-point vibrational energy (Hartree): 0.067632
Internal energy at 0 K (Hartree): -447.742608
Internal energy at 298.15 K (Hartree): -447.735475
Enthalpy at 298.15 K (Hartree): -447.734531
Free energy at 298.15 K (Hartree): -447.774873
Heat capacity at 298.15 K (cal/mol K): 24.708
Atomization energy at 0 K (kcal/mol): -1226.749347059
Atomization energy at 298.15 K (kcal/mol): -1232.049915582
Atomization enthalpy at 298.15 K (kcal/mol): -1237.97485556
Atomization free energy at 298.15 K (kcal/mol): -1149.992446179