Molecule SMILES: C1CC1(CC#N)CO
Rotational constants A, B, C (GHz): 2.6549, 1.67476, 1.24257
Dipole moment mu (Debye): 3.3331
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1008.5782
Zero-point vibrational energy (Hartree): 0.141463
Internal energy at 0 K (Hartree): -363.861286
Internal energy at 298.15 K (Hartree): -363.852718
Enthalpy at 298.15 K (Hartree): -363.851774
Free energy at 298.15 K (Hartree): -363.894692
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1650.1961853131
Atomization energy at 298.15 K (kcal/mol): -1659.928849903
Atomization enthalpy at 298.15 K (kcal/mol): -1669.41239342
Atomization free energy at 298.15 K (kcal/mol): -1537.408345162