Molecule SMILES: CCC1=CC(NC1)C#N
Rotational constants A, B, C (GHz): 3.10742, 0.98089, 0.90169
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1380.7726
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -382.08964
Internal energy at 298.15 K (Hartree): -382.080576
Enthalpy at 298.15 K (Hartree): -382.079632
Free energy at 298.15 K (Hartree): -382.124102
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1877.371386056
Atomization energy at 298.15 K (kcal/mol): -1888.5705391791
Atomization enthalpy at 298.15 K (kcal/mol): -1899.239447197
Atomization free energy at 298.15 K (kcal/mol): -1749.3815128711