Molecule SMILES: O=COC(CC#N)C#C
Rotational constants A, B, C (GHz): 1.66004, 1.42807, 0.79974
Dipole moment mu (Debye): 5.6218
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1335.4159
Zero-point vibrational energy (Hartree): 0.097639
Internal energy at 0 K (Hartree): -436.676197
Internal energy at 298.15 K (Hartree): -436.666844
Enthalpy at 298.15 K (Hartree): -436.6659
Free energy at 298.15 K (Hartree): -436.711963
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1494.2125081291
Atomization energy at 298.15 K (kcal/mol): -1500.7869199221
Atomization enthalpy at 298.15 K (kcal/mol): -1508.490847915
Atomization free energy at 298.15 K (kcal/mol): -1400.264370685