Molecule SMILES: CC#Cc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.5037, 0.96081, 0.76116
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1478.4897
Zero-point vibrational energy (Hartree): 0.136016
Internal energy at 0 K (Hartree): -380.88597
Internal energy at 298.15 K (Hartree): -380.87657
Enthalpy at 298.15 K (Hartree): -380.875626
Free energy at 298.15 K (Hartree): -380.922514
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1749.90924794
Atomization energy at 298.15 K (kcal/mol): -1759.1204525511
Atomization enthalpy at 298.15 K (kcal/mol): -1768.603368559
Atomization free energy at 298.15 K (kcal/mol): -1636.596810265