Molecule SMILES: CN=C(C=O)OCC#C
Rotational constants A, B, C (GHz): 3.99814, 0.80265, 0.674
Dipole moment mu (Debye): 1.3781
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1590.9628
Zero-point vibrational energy (Hartree): 0.119753
Internal energy at 0 K (Hartree): -437.845183
Internal energy at 298.15 K (Hartree): -437.835118
Enthalpy at 298.15 K (Hartree): -437.834173
Free energy at 298.15 K (Hartree): -437.881383
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1599.9101240891
Atomization energy at 298.15 K (kcal/mol): -1607.814854962
Atomization enthalpy at 298.15 K (kcal/mol): -1616.704147456
Atomization free energy at 298.15 K (kcal/mol): -1492.863363779