Molecule SMILES: CC(C=O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.4919, 1.17754, 1.02498
Dipole moment mu (Debye): 1.7731
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1225.5271
Zero-point vibrational energy (Hartree): 0.143345
Internal energy at 0 K (Hartree): -439.105962
Internal energy at 298.15 K (Hartree): -439.095503
Enthalpy at 298.15 K (Hartree): -439.094559
Free energy at 298.15 K (Hartree): -439.141565
Heat capacity at 298.15 K (cal/mol K): 36.984
Atomization energy at 0 K (kcal/mol): -1763.2086736861
Atomization energy at 298.15 K (kcal/mol): -1772.643271501
Atomization enthalpy at 298.15 K (kcal/mol): -1782.719183514
Atomization free energy at 298.15 K (kcal/mol): -1642.416328731