Molecule SMILES: CC(CC#N)(CO)CO
Rotational constants A, B, C (GHz): 2.59682, 1.0947, 0.94785
Dipole moment mu (Debye): 2.8096
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1300.8245
Zero-point vibrational energy (Hartree): 0.169199
Internal energy at 0 K (Hartree): -440.295213
Internal energy at 298.15 K (Hartree): -440.284803
Enthalpy at 298.15 K (Hartree): -440.283859
Free energy at 298.15 K (Hartree): -440.330511
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -1881.6227595311
Atomization energy at 298.15 K (kcal/mol): -1892.865210775
Atomization enthalpy at 298.15 K (kcal/mol): -1904.127114798
Atomization free energy at 298.15 K (kcal/mol): -1747.268062559