Molecule SMILES: C1C(=O)CC1(CC#N)O
Rotational constants A, B, C (GHz): 3.41675, 1.02006, 0.93341
Dipole moment mu (Debye): 1.7699
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1246.1309
Zero-point vibrational energy (Hartree): 0.121792
Internal energy at 0 K (Hartree): -437.906293
Internal energy at 298.15 K (Hartree): -437.897542
Enthalpy at 298.15 K (Hartree): -437.896598
Free energy at 298.15 K (Hartree): -437.940349
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1638.257199079
Atomization energy at 298.15 K (kcal/mol): -1646.9864767781
Atomization enthalpy at 298.15 K (kcal/mol): -1655.876396781
Atomization free energy at 298.15 K (kcal/mol): -1529.865059473