Molecule SMILES: COC(=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.33486, 1.26452, 0.90535
Dipole moment mu (Debye): 5.3243
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1256.4187
Zero-point vibrational energy (Hartree): 0.097691
Internal energy at 0 K (Hartree): -436.679385
Internal energy at 298.15 K (Hartree): -436.669742
Enthalpy at 298.15 K (Hartree): -436.668798
Free energy at 298.15 K (Hartree): -436.715298
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1496.2130068211
Atomization energy at 298.15 K (kcal/mol): -1502.605441004
Atomization enthalpy at 298.15 K (kcal/mol): -1510.309368997
Atomization free energy at 298.15 K (kcal/mol): -1402.3571132