Molecule SMILES: O=C(C#N)C1OC1C#C
Rotational constants A, B, C (GHz): 2.90744, 1.13871, 1.01553
Dipole moment mu (Debye): 3.1022
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1155.4156
Zero-point vibrational energy (Hartree): 0.074219
Internal energy at 0 K (Hartree): -435.430107
Internal energy at 298.15 K (Hartree): -435.421611
Enthalpy at 298.15 K (Hartree): -435.420666
Free energy at 298.15 K (Hartree): -435.464258
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1340.1314382331
Atomization energy at 298.15 K (kcal/mol): -1345.466519751
Atomization enthalpy at 298.15 K (kcal/mol): -1351.983828225
Atomization free energy at 298.15 K (kcal/mol): -1258.540835526