Molecule SMILES: c1c(c(on1)C=O)C#N
Rotational constants A, B, C (GHz): 2.33056, 1.59897, 0.94833
Dipole moment mu (Debye): 1.5747
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.1186
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1096.1075
Zero-point vibrational energy (Hartree): 0.065891
Internal energy at 0 K (Hartree): -451.552258
Internal energy at 298.15 K (Hartree): -451.54504
Enthalpy at 298.15 K (Hartree): -451.544096
Free energy at 298.15 K (Hartree): -451.584614
Heat capacity at 298.15 K (cal/mol K): 25.065
Atomization energy at 0 K (kcal/mol): -1268.178118748
Atomization energy at 298.15 K (kcal/mol): -1273.425976515
Atomization enthalpy at 298.15 K (kcal/mol): -1279.3509164931
Atomization free energy at 298.15 K (kcal/mol): -1191.8385113531