Molecule SMILES: OC(CCC#C)C1CN1
Rotational constants A, B, C (GHz): 4.72417, 0.67217, 0.63575
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1760.4038
Zero-point vibrational energy (Hartree): 0.1694
Internal energy at 0 K (Hartree): -403.083514
Internal energy at 298.15 K (Hartree): -403.073581
Enthalpy at 298.15 K (Hartree): -403.072637
Free energy at 298.15 K (Hartree): -403.11908
Heat capacity at 298.15 K (cal/mol K): 36.393
Atomization energy at 0 K (kcal/mol): -1885.455584503
Atomization energy at 298.15 K (kcal/mol): -1896.997985049
Atomization enthalpy at 298.15 K (kcal/mol): -1908.259889072
Atomization free energy at 298.15 K (kcal/mol): -1751.525083615