Molecule SMILES: C1CC(C1)(CO)C#N
Rotational constants A, B, C (GHz): 2.6157, 1.90084, 1.38499
Dipole moment mu (Debye): 3.2782
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 944.2941
Zero-point vibrational energy (Hartree): 0.142449
Internal energy at 0 K (Hartree): -363.864689
Internal energy at 298.15 K (Hartree): -363.856547
Enthalpy at 298.15 K (Hartree): -363.855602
Free energy at 298.15 K (Hartree): -363.897278
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1652.3315984401
Atomization energy at 298.15 K (kcal/mol): -1662.331581864
Atomization enthalpy at 298.15 K (kcal/mol): -1671.8144978719
Atomization free energy at 298.15 K (kcal/mol): -1539.031083436