Molecule SMILES: CC#CCc1c[nH]nn1
Rotational constants A, B, C (GHz): 5.15756, 0.77768, 0.68145
Dipole moment mu (Debye): 4.3932
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1594.6042
Zero-point vibrational energy (Hartree): 0.124569
Internal energy at 0 K (Hartree): -396.908314
Internal energy at 298.15 K (Hartree): -396.899423
Enthalpy at 298.15 K (Hartree): -396.898478
Free energy at 298.15 K (Hartree): -396.944407
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1615.3261376921
Atomization energy at 298.15 K (kcal/mol): -1623.9675641311
Atomization enthalpy at 298.15 K (kcal/mol): -1632.856856625
Atomization free energy at 298.15 K (kcal/mol): -1508.1080674251