Molecule SMILES: CCc1c(nn[nH]1)C#C
Rotational constants A, B, C (GHz): 1.99868, 1.65551, 0.96269
Dipole moment mu (Debye): 4.9844
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1202.4784
Zero-point vibrational energy (Hartree): 0.124348
Internal energy at 0 K (Hartree): -396.9076
Internal energy at 298.15 K (Hartree): -396.899016
Enthalpy at 298.15 K (Hartree): -396.898072
Free energy at 298.15 K (Hartree): -396.941731
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1614.878096266
Atomization energy at 298.15 K (kcal/mol): -1623.7121679681
Atomization enthalpy at 298.15 K (kcal/mol): -1632.602087971
Atomization free energy at 298.15 K (kcal/mol): -1506.4288533411