Molecule SMILES: OCC(CCC#C)C#N
Rotational constants A, B, C (GHz): 3.3254, 0.74029, 0.63121
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1710.1144
Zero-point vibrational energy (Hartree): 0.145346
Internal energy at 0 K (Hartree): -401.927187
Internal energy at 298.15 K (Hartree): -401.916937
Enthalpy at 298.15 K (Hartree): -401.915992
Free energy at 298.15 K (Hartree): -401.963301
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1787.7016049741
Atomization energy at 298.15 K (kcal/mol): -1797.2679796791
Atomization enthalpy at 298.15 K (kcal/mol): -1807.343264183
Atomization free energy at 298.15 K (kcal/mol): -1667.4859407901