Molecule SMILES: O=CC1(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 2.28888, 1.503, 1.0673
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.3032
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1067.9603
Zero-point vibrational energy (Hartree): 0.075196
Internal energy at 0 K (Hartree): -472.651283
Internal energy at 298.15 K (Hartree): -472.643266
Enthalpy at 298.15 K (Hartree): -472.642321
Free energy at 298.15 K (Hartree): -472.684741
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1342.2455160541
Atomization energy at 298.15 K (kcal/mol): -1347.8805468741
Atomization enthalpy at 298.15 K (kcal/mol): -1354.397855348
Atomization free energy at 298.15 K (kcal/mol): -1259.964025938