Molecule SMILES: CC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 4.08159, 1.37621, 1.12996
Dipole moment mu (Debye): 5.994
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1009.0656
Zero-point vibrational energy (Hartree): 0.092649
Internal energy at 0 K (Hartree): -361.451383
Internal energy at 298.15 K (Hartree): -361.44285
Enthalpy at 298.15 K (Hartree): -361.441905
Free energy at 298.15 K (Hartree): -361.485087
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1393.663603514
Atomization energy at 298.15 K (kcal/mol): -1399.8640199431
Atomization enthalpy at 298.15 K (kcal/mol): -1406.974951931
Atomization free energy at 298.15 K (kcal/mol): -1307.804684589