Molecule SMILES: OCC(CC#N)C#C
Rotational constants A, B, C (GHz): 3.45455, 1.26024, 0.98105
Dipole moment mu (Debye): 3.1494
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1135.0843
Zero-point vibrational energy (Hartree): 0.117008
Internal energy at 0 K (Hartree): -362.63696
Internal energy at 298.15 K (Hartree): -362.628162
Enthalpy at 298.15 K (Hartree): -362.627218
Free energy at 298.15 K (Hartree): -362.670738
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1509.772221293
Atomization energy at 298.15 K (kcal/mol): -1517.583453325
Atomization enthalpy at 298.15 K (kcal/mol): -1525.881004832
Atomization free energy at 298.15 K (kcal/mol): -1410.588776262