Molecule SMILES: C#CCCc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.73189, 0.70312, 0.66853
Dipole moment mu (Debye): 2.1873
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1622.6101
Zero-point vibrational energy (Hartree): 0.136971
Internal energy at 0 K (Hartree): -380.859594
Internal energy at 298.15 K (Hartree): -380.851013
Enthalpy at 298.15 K (Hartree): -380.850069
Free energy at 298.15 K (Hartree): -380.89409
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1733.3580705561
Atomization energy at 298.15 K (kcal/mol): -1743.0832050381
Atomization enthalpy at 298.15 K (kcal/mol): -1752.566121046
Atomization free energy at 298.15 K (kcal/mol): -1618.7604944491