Molecule SMILES: Cc1cnoc1C#N
Rotational constants A, B, C (GHz): 3.43419, 2.00749, 1.27695
Dipole moment mu (Debye): 4.3533
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 872.2148
Zero-point vibrational energy (Hartree): 0.084283
Internal energy at 0 K (Hartree): -377.531802
Internal energy at 298.15 K (Hartree): -377.524859
Enthalpy at 298.15 K (Hartree): -377.523915
Free energy at 298.15 K (Hartree): -377.563399
Heat capacity at 298.15 K (cal/mol K): 24.24
Atomization energy at 0 K (kcal/mol): -1295.5230784411
Atomization energy at 298.15 K (kcal/mol): -1301.832053927
Atomization enthalpy at 298.15 K (kcal/mol): -1308.350617419
Atomization free energy at 298.15 K (kcal/mol): -1214.71937202