Molecule SMILES: CCC#Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 6.87318, 0.6574, 0.6045
Dipole moment mu (Debye): 5.2628
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1793.9947
Zero-point vibrational energy (Hartree): 0.125424
Internal energy at 0 K (Hartree): -396.912948
Internal energy at 298.15 K (Hartree): -396.904391
Enthalpy at 298.15 K (Hartree): -396.903447
Free energy at 298.15 K (Hartree): -396.947913
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1618.234014398
Atomization energy at 298.15 K (kcal/mol): -1627.0850288431
Atomization enthalpy at 298.15 K (kcal/mol): -1635.974948846
Atomization free energy at 298.15 K (kcal/mol): -1510.3081139791