Molecule SMILES: CC(O)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.83605, 1.71159, 1.12512
Dipole moment mu (Debye): 5.1175
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1120.8011
Zero-point vibrational energy (Hartree): 0.12007
Internal energy at 0 K (Hartree): -437.847378
Internal energy at 298.15 K (Hartree): -437.837354
Enthalpy at 298.15 K (Hartree): -437.83641
Free energy at 298.15 K (Hartree): -437.881794
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -1601.2875063441
Atomization energy at 298.15 K (kcal/mol): -1609.217965086
Atomization enthalpy at 298.15 K (kcal/mol): -1618.107885089
Atomization free energy at 298.15 K (kcal/mol): -1493.1212699781