Molecule SMILES: Cc1c(c(no1)N)C#C
Rotational constants A, B, C (GHz): 2.04285, 1.87256, 0.98381
Dipole moment mu (Debye): 2.6883
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1140.4232
Zero-point vibrational energy (Hartree): 0.11143
Internal energy at 0 K (Hartree): -416.787388
Internal energy at 298.15 K (Hartree): -416.778605
Enthalpy at 298.15 K (Hartree): -416.77766
Free energy at 298.15 K (Hartree): -416.820786
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1551.7149228531
Atomization energy at 298.15 K (kcal/mol): -1559.5355675201
Atomization enthalpy at 298.15 K (kcal/mol): -1567.8318640091
Atomization free energy at 298.15 K (kcal/mol): -1449.5432799641