Molecule SMILES: CC(CC=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.637, 0.79121, 0.74004
Dipole moment mu (Debye): 0.9956
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1517.7149
Zero-point vibrational energy (Hartree): 0.144209
Internal energy at 0 K (Hartree): -439.102376
Internal energy at 298.15 K (Hartree): -439.092007
Enthalpy at 298.15 K (Hartree): -439.091063
Free energy at 298.15 K (Hartree): -439.138882
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1760.9584264121
Atomization energy at 298.15 K (kcal/mol): -1770.4495000371
Atomization enthalpy at 298.15 K (kcal/mol): -1780.5254120501
Atomization free energy at 298.15 K (kcal/mol): -1640.7327220841