Molecule SMILES: CCc1c(nno1)C#N
Rotational constants A, B, C (GHz): 2.1346, 1.58914, 0.96149
Dipole moment mu (Debye): 4.3131
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1166.549
Zero-point vibrational energy (Hartree): 0.10022
Internal energy at 0 K (Hartree): -432.867664
Internal energy at 298.15 K (Hartree): -432.859441
Enthalpy at 298.15 K (Hartree): -432.858497
Free energy at 298.15 K (Hartree): -432.90149
Heat capacity at 298.15 K (cal/mol K): 28.802
Atomization energy at 0 K (kcal/mol): -1453.484663993
Atomization energy at 298.15 K (kcal/mol): -1460.767533447
Atomization enthalpy at 298.15 K (kcal/mol): -1468.4714614401
Atomization free energy at 298.15 K (kcal/mol): -1357.9589689231