Molecule SMILES: CC#CCc1cnn[nH]1
Rotational constants A, B, C (GHz): 4.82475, 0.8224, 0.70921
Dipole moment mu (Debye): 5.3481
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1541.3058
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -396.908083
Internal energy at 298.15 K (Hartree): -396.89918
Enthalpy at 298.15 K (Hartree): -396.898236
Free energy at 298.15 K (Hartree): -396.945001
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1615.181183113
Atomization energy at 298.15 K (kcal/mol): -1623.8150794441
Atomization enthalpy at 298.15 K (kcal/mol): -1632.704999447
Atomization free energy at 298.15 K (kcal/mol): -1508.4808077711