Molecule SMILES: C1CC(C1)(CC#N)O
Rotational constants A, B, C (GHz): 3.90837, 1.42407, 1.31715
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 981.8406
Zero-point vibrational energy (Hartree): 0.141779
Internal energy at 0 K (Hartree): -363.871265
Internal energy at 298.15 K (Hartree): -363.863233
Enthalpy at 298.15 K (Hartree): -363.862289
Free energy at 298.15 K (Hartree): -363.903714
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1656.458097624
Atomization energy at 298.15 K (kcal/mol): -1666.527107038
Atomization enthalpy at 298.15 K (kcal/mol): -1676.010650555
Atomization free energy at 298.15 K (kcal/mol): -1543.06973136