Molecule SMILES: C#CCCn1nnnn1
Rotational constants A, B, C (GHz): 7.28497, 0.76818, 0.73499
Dipole moment mu (Debye): 4.5508
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1454.9031
Zero-point vibrational energy (Hartree): 0.100449
Internal energy at 0 K (Hartree): -428.960524
Internal energy at 298.15 K (Hartree): -428.952445
Enthalpy at 298.15 K (Hartree): -428.9515
Free energy at 298.15 K (Hartree): -428.994831
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1350.880039894
Atomization energy at 298.15 K (kcal/mol): -1358.252643135
Atomization enthalpy at 298.15 K (kcal/mol): -1365.9559436191
Atomization free energy at 298.15 K (kcal/mol): -1255.295986487