Molecule SMILES: CC1(O)C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.70084, 1.31805, 1.09779
Dipole moment mu (Debye): 3.307
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1121.1412
Zero-point vibrational energy (Hartree): 0.121507
Internal energy at 0 K (Hartree): -437.903458
Internal energy at 298.15 K (Hartree): -437.894244
Enthalpy at 298.15 K (Hartree): -437.8933
Free energy at 298.15 K (Hartree): -437.937632
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1636.4782110641
Atomization energy at 298.15 K (kcal/mol): -1644.9169520961
Atomization enthalpy at 298.15 K (kcal/mol): -1653.806872099
Atomization free energy at 298.15 K (kcal/mol): -1528.1601175201