Molecule SMILES: Cc1[nH]nc(n1)C#C
Rotational constants A, B, C (GHz): 6.87826, 1.35189, 1.13786
Dipole moment mu (Debye): 3.3676
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 994.4947
Zero-point vibrational energy (Hartree): 0.095941
Internal energy at 0 K (Hartree): -357.644968
Internal energy at 298.15 K (Hartree): -357.637533
Enthalpy at 298.15 K (Hartree): -357.636589
Free energy at 298.15 K (Hartree): -357.67779
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1354.26482344
Atomization energy at 298.15 K (kcal/mol): -1361.153617242
Atomization enthalpy at 298.15 K (kcal/mol): -1368.265176739
Atomization free energy at 298.15 K (kcal/mol): -1267.492251411