Molecule SMILES: C1CC1(CC#N)C=O
Rotational constants A, B, C (GHz): 3.35951, 1.49868, 1.22264
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 985.5978
Zero-point vibrational energy (Hartree): 0.117538
Internal energy at 0 K (Hartree): -362.676483
Internal energy at 298.15 K (Hartree): -362.668426
Enthalpy at 298.15 K (Hartree): -362.667482
Free energy at 298.15 K (Hartree): -362.709606
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1534.5732595001
Atomization energy at 298.15 K (kcal/mol): -1542.8494757011
Atomization enthalpy at 298.15 K (kcal/mol): -1551.147027208
Atomization free energy at 298.15 K (kcal/mol): -1434.9787960741