Molecule SMILES: CC#Cc1c([nH]nn1)C
Rotational constants A, B, C (GHz): 3.46038, 0.97849, 0.77013
Dipole moment mu (Debye): 4.7325
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1451.5963
Zero-point vibrational energy (Hartree): 0.124052
Internal energy at 0 K (Hartree): -396.920764
Internal energy at 298.15 K (Hartree): -396.911593
Enthalpy at 298.15 K (Hartree): -396.910649
Free energy at 298.15 K (Hartree): -396.956566
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1623.1386247421
Atomization energy at 298.15 K (kcal/mol): -1631.6043486611
Atomization enthalpy at 298.15 K (kcal/mol): -1640.494268664
Atomization free energy at 298.15 K (kcal/mol): -1515.7379493561