Molecule SMILES: CC(O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.37712, 1.92395, 1.51289
Dipole moment mu (Debye): 3.2556
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 935.7366
Zero-point vibrational energy (Hartree): 0.140938
Internal energy at 0 K (Hartree): -363.868076
Internal energy at 298.15 K (Hartree): -363.859449
Enthalpy at 298.15 K (Hartree): -363.858505
Free energy at 298.15 K (Hartree): -363.901079
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1654.456971423
Atomization energy at 298.15 K (kcal/mol): -1664.152612982
Atomization enthalpy at 298.15 K (kcal/mol): -1673.636156499
Atomization free energy at 298.15 K (kcal/mol): -1541.416245145