Molecule SMILES: CC1C(C#N)C1C(C)=O
Rotational constants A, B, C (GHz): 2.22665, 1.35481, 1.13919
Dipole moment mu (Debye): 6.036
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1183.4807
Zero-point vibrational energy (Hartree): 0.14562
Internal energy at 0 K (Hartree): -401.976976
Internal energy at 298.15 K (Hartree): -401.967354
Enthalpy at 298.15 K (Hartree): -401.96641
Free energy at 298.15 K (Hartree): -402.011827
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1818.944650575
Atomization energy at 298.15 K (kcal/mol): -1828.9051009321
Atomization enthalpy at 298.15 K (kcal/mol): -1838.981012945
Atomization free energy at 298.15 K (kcal/mol): -1697.936442524