Molecule SMILES: CCc1[nH]c(cn1)C#C
Rotational constants A, B, C (GHz): 4.41061, 0.92745, 0.8147
Dipole moment mu (Debye): 3.0569
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1417.124
Zero-point vibrational energy (Hartree): 0.136269
Internal energy at 0 K (Hartree): -380.893139
Internal energy at 298.15 K (Hartree): -380.884301
Enthalpy at 298.15 K (Hartree): -380.883357
Free energy at 298.15 K (Hartree): -380.927806
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1754.4078599611
Atomization energy at 298.15 K (kcal/mol): -1763.97172463
Atomization enthalpy at 298.15 K (kcal/mol): -1773.454640638
Atomization free energy at 298.15 K (kcal/mol): -1639.917587893