Molecule SMILES: CC(OC(=O)C#N)C#C
Rotational constants A, B, C (GHz): 3.20194, 0.93659, 0.81004
Dipole moment mu (Debye): 4.2615
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1378.2948
Zero-point vibrational energy (Hartree): 0.097588
Internal energy at 0 K (Hartree): -436.679707
Internal energy at 298.15 K (Hartree): -436.670359
Enthalpy at 298.15 K (Hartree): -436.669415
Free energy at 298.15 K (Hartree): -436.714862
Heat capacity at 298.15 K (cal/mol K): 32.287
Atomization energy at 0 K (kcal/mol): -1496.4150647191
Atomization energy at 298.15 K (kcal/mol): -1502.9926140571
Atomization enthalpy at 298.15 K (kcal/mol): -1510.6965420501
Atomization free energy at 298.15 K (kcal/mol): -1402.083519276