Molecule SMILES: CC(C)(COCC#N)O
Rotational constants A, B, C (GHz): 3.76219, 0.70622, 0.68831
Dipole moment mu (Debye): 3.6832
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1685.5619
Zero-point vibrational energy (Hartree): 0.166817
Internal energy at 0 K (Hartree): -440.288353
Internal energy at 298.15 K (Hartree): -440.277412
Enthalpy at 298.15 K (Hartree): -440.276468
Free energy at 298.15 K (Hartree): -440.325144
Heat capacity at 298.15 K (cal/mol K): 38.412
Atomization energy at 0 K (kcal/mol): -1877.318047791
Atomization energy at 298.15 K (kcal/mol): -1888.227291756
Atomization enthalpy at 298.15 K (kcal/mol): -1899.489195779
Atomization free energy at 298.15 K (kcal/mol): -1743.900221756