Molecule SMILES: CC(=O)C1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.17736, 1.09195, 0.98521
Dipole moment mu (Debye): 4.7687
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1228.968
Zero-point vibrational energy (Hartree): 0.121649
Internal energy at 0 K (Hartree): -437.904482
Internal energy at 298.15 K (Hartree): -437.89548
Enthalpy at 298.15 K (Hartree): -437.894536
Free energy at 298.15 K (Hartree): -437.938489
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1637.12078028
Atomization energy at 298.15 K (kcal/mol): -1645.6925532201
Atomization enthalpy at 298.15 K (kcal/mol): -1654.582473223
Atomization free energy at 298.15 K (kcal/mol): -1528.6978927331