Molecule SMILES: OCC(O)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.72993, 1.15736, 0.97567
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1226.6033
Zero-point vibrational energy (Hartree): 0.121105
Internal energy at 0 K (Hartree): -437.851897
Internal energy at 298.15 K (Hartree): -437.842122
Enthalpy at 298.15 K (Hartree): -437.841178
Free energy at 298.15 K (Hartree): -437.886632
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1604.1232195151
Atomization energy at 298.15 K (kcal/mol): -1612.209927998
Atomization enthalpy at 298.15 K (kcal/mol): -1621.099848001
Atomization free energy at 298.15 K (kcal/mol): -1496.15715852