Molecule SMILES: CC#Cc1cnn(n1)C
Rotational constants A, B, C (GHz): 6.33398, 0.75886, 0.68353
Dipole moment mu (Debye): 0.3939
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1634.432
Zero-point vibrational energy (Hartree): 0.124469
Internal energy at 0 K (Hartree): -396.919884
Internal energy at 298.15 K (Hartree): -396.910686
Enthalpy at 298.15 K (Hartree): -396.909741
Free energy at 298.15 K (Hartree): -396.957077
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1622.586416822
Atomization energy at 298.15 K (kcal/mol): -1631.035197998
Atomization enthalpy at 298.15 K (kcal/mol): -1639.924490492
Atomization free energy at 298.15 K (kcal/mol): -1516.0586064551