Molecule SMILES: COCC(=O)C#N
Rotational constants A, B, C (GHz): 6.93597, 1.39092, 1.17571
Dipole moment mu (Debye): 4.0629
Isotropic polarizability alpha (Bohr^3): 53.34
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 938.5369
Zero-point vibrational energy (Hartree): 0.087438
Internal energy at 0 K (Hartree): -360.510716
Internal energy at 298.15 K (Hartree): -360.502986
Enthalpy at 298.15 K (Hartree): -360.502042
Free energy at 298.15 K (Hartree): -360.543333
Heat capacity at 298.15 K (cal/mol K): 24.938
Atomization energy at 0 K (kcal/mol): -1198.067793196
Atomization energy at 298.15 K (kcal/mol): -1203.88229159
Atomization enthalpy at 298.15 K (kcal/mol): -1210.401482591
Atomization free energy at 298.15 K (kcal/mol): -1120.397866721