Molecule SMILES: Cc1c(nno1)C#N
Rotational constants A, B, C (GHz): 3.56899, 1.98357, 1.28517
Dipole moment mu (Debye): 4.0799
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 852.2028
Zero-point vibrational energy (Hartree): 0.071477
Internal energy at 0 K (Hartree): -393.579293
Internal energy at 298.15 K (Hartree): -393.572357
Enthalpy at 298.15 K (Hartree): -393.571412
Free energy at 298.15 K (Hartree): -393.610789
Heat capacity at 298.15 K (cal/mol K): 24.023
Atomization energy at 0 K (kcal/mol): -1176.719937016
Atomization energy at 298.15 K (kcal/mol): -1182.144124812
Atomization enthalpy at 298.15 K (kcal/mol): -1188.06906479
Atomization free energy at 298.15 K (kcal/mol): -1102.2302261531