Molecule SMILES: C#CCCc1nnon1
Rotational constants A, B, C (GHz): 7.14441, 0.73491, 0.69457
Dipole moment mu (Debye): 2.2691
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1517.8543
Zero-point vibrational energy (Hartree): 0.099261
Internal energy at 0 K (Hartree): -432.781141
Internal energy at 298.15 K (Hartree): -432.772963
Enthalpy at 298.15 K (Hartree): -432.772018
Free energy at 298.15 K (Hartree): -432.815302
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1399.190702786
Atomization energy at 298.15 K (kcal/mol): -1406.5018101451
Atomization enthalpy at 298.15 K (kcal/mol): -1414.2051106291
Atomization free energy at 298.15 K (kcal/mol): -1303.875223231