Molecule SMILES: CN=C(C#C)OCC=O
Rotational constants A, B, C (GHz): 3.31388, 0.80674, 0.65404
Dipole moment mu (Debye): 3.4598
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1630.246
Zero-point vibrational energy (Hartree): 0.11934
Internal energy at 0 K (Hartree): -437.851084
Internal energy at 298.15 K (Hartree): -437.840845
Enthalpy at 298.15 K (Hartree): -437.839901
Free energy at 298.15 K (Hartree): -437.888205
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1603.6130546981
Atomization energy at 298.15 K (kcal/mol): -1611.408599005
Atomization enthalpy at 298.15 K (kcal/mol): -1620.298519008
Atomization free energy at 298.15 K (kcal/mol): -1497.144230177