Molecule SMILES: Cc1nc(no1)CC#C
Rotational constants A, B, C (GHz): 4.01137, 0.99284, 0.86488
Dipole moment mu (Debye): 1.7599
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1324.7679
Zero-point vibrational energy (Hartree): 0.111138
Internal energy at 0 K (Hartree): -416.787965
Internal energy at 298.15 K (Hartree): -416.779331
Enthalpy at 298.15 K (Hartree): -416.778387
Free energy at 298.15 K (Hartree): -416.822436
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1552.076995546
Atomization energy at 298.15 K (kcal/mol): -1559.9911390541
Atomization enthalpy at 298.15 K (kcal/mol): -1568.288063052
Atomization free energy at 298.15 K (kcal/mol): -1450.578669814