Molecule SMILES: C#CCc1c(cco1)N
Rotational constants A, B, C (GHz): 3.223, 1.27137, 0.95366
Dipole moment mu (Debye): 1.1932
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1188.83
Zero-point vibrational energy (Hartree): 0.124035
Internal energy at 0 K (Hartree): -400.736279
Internal energy at 298.15 K (Hartree): -400.727751
Enthalpy at 298.15 K (Hartree): -400.726807
Free energy at 298.15 K (Hartree): -400.769731
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1668.2477367161
Atomization energy at 298.15 K (kcal/mol): -1677.1175764311
Atomization enthalpy at 298.15 K (kcal/mol): -1686.007496434
Atomization free energy at 298.15 K (kcal/mol): -1559.732605346