Molecule SMILES: CC#Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 8.98389, 1.00228, 0.90679
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1233.2611
Zero-point vibrational energy (Hartree): 0.10869
Internal energy at 0 K (Hartree): -341.589712
Internal energy at 298.15 K (Hartree): -341.582096
Enthalpy at 298.15 K (Hartree): -341.581152
Free energy at 298.15 K (Hartree): -341.623765
Heat capacity at 298.15 K (cal/mol K): 26.369
Atomization energy at 0 K (kcal/mol): -1468.1953574801
Atomization energy at 298.15 K (kcal/mol): -1475.859752406
Atomization enthalpy at 298.15 K (kcal/mol): -1483.564307908
Atomization free energy at 298.15 K (kcal/mol): -1375.817875063