Molecule SMILES: CC(CC#N)(C=O)C=O
Rotational constants A, B, C (GHz): 2.07686, 1.32275, 1.01416
Dipole moment mu (Debye): 2.3088
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1194.6301
Zero-point vibrational energy (Hartree): 0.120108
Internal energy at 0 K (Hartree): -437.916812
Internal energy at 298.15 K (Hartree): -437.906877
Enthalpy at 298.15 K (Hartree): -437.905933
Free energy at 298.15 K (Hartree): -437.952718
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1644.85796625
Atomization energy at 298.15 K (kcal/mol): -1652.8442732931
Atomization enthalpy at 298.15 K (kcal/mol): -1661.7341932961
Atomization free energy at 298.15 K (kcal/mol): -1537.626718294