Molecule SMILES: CC1C(C#N)C(C)C1=O
Rotational constants A, B, C (GHz): 1.9809, 1.66684, 1.0965
Dipole moment mu (Debye): 3.7079
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1149.406
Zero-point vibrational energy (Hartree): 0.145772
Internal energy at 0 K (Hartree): -401.981453
Internal energy at 298.15 K (Hartree): -401.971954
Enthalpy at 298.15 K (Hartree): -401.97101
Free energy at 298.15 K (Hartree): -402.016216
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1821.754008368
Atomization energy at 298.15 K (kcal/mol): -1831.791642332
Atomization enthalpy at 298.15 K (kcal/mol): -1841.867554345
Atomization free energy at 298.15 K (kcal/mol): -1700.690579525