Molecule SMILES: C#CCCc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.97172, 0.72531, 0.68401
Dipole moment mu (Debye): 4.2108
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1571.6957
Zero-point vibrational energy (Hartree): 0.124796
Internal energy at 0 K (Hartree): -396.898652
Internal energy at 298.15 K (Hartree): -396.890245
Enthalpy at 298.15 K (Hartree): -396.8893
Free energy at 298.15 K (Hartree): -396.933011
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1609.2631457341
Atomization energy at 298.15 K (kcal/mol): -1618.2082865291
Atomization enthalpy at 298.15 K (kcal/mol): -1627.097579023
Atomization free energy at 298.15 K (kcal/mol): -1500.9569748611