Molecule SMILES: CC1(CC1(O)C#N)C=O
Rotational constants A, B, C (GHz): 1.9939, 1.80373, 1.13871
Dipole moment mu (Debye): 5.0602
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1079.3136
Zero-point vibrational energy (Hartree): 0.120776
Internal energy at 0 K (Hartree): -437.889303
Internal energy at 298.15 K (Hartree): -437.879821
Enthalpy at 298.15 K (Hartree): -437.878877
Free energy at 298.15 K (Hartree): -437.923386
Heat capacity at 298.15 K (cal/mol K): 33.939
Atomization energy at 0 K (kcal/mol): -1627.5958211691
Atomization energy at 298.15 K (kcal/mol): -1635.866389789
Atomization enthalpy at 298.15 K (kcal/mol): -1644.756309792
Atomization free energy at 298.15 K (kcal/mol): -1519.220624306