Molecule SMILES: CC1C(O)CC1C#N
Rotational constants A, B, C (GHz): 4.01119, 1.43786, 1.22217
Dipole moment mu (Debye): 4.7646
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 996.4142
Zero-point vibrational energy (Hartree): 0.14183
Internal energy at 0 K (Hartree): -363.868517
Internal energy at 298.15 K (Hartree): -363.86019
Enthalpy at 298.15 K (Hartree): -363.859245
Free energy at 298.15 K (Hartree): -363.901215
Heat capacity at 298.15 K (cal/mol K): 30.459
Atomization energy at 0 K (kcal/mol): -1654.7337028921
Atomization energy at 298.15 K (kcal/mol): -1664.617597151
Atomization enthalpy at 298.15 K (kcal/mol): -1674.100513159
Atomization free energy at 298.15 K (kcal/mol): -1541.501586369