Molecule SMILES: CC1CC(CO1)C#N
Rotational constants A, B, C (GHz): 5.16342, 1.25814, 1.08911
Dipole moment mu (Debye): 3.3114
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1079.4886
Zero-point vibrational energy (Hartree): 0.143395
Internal energy at 0 K (Hartree): -363.890511
Internal energy at 298.15 K (Hartree): -363.882712
Enthalpy at 298.15 K (Hartree): -363.881768
Free energy at 298.15 K (Hartree): -363.923411
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1668.5351358381
Atomization energy at 298.15 K (kcal/mol): -1678.7503548491
Atomization enthalpy at 298.15 K (kcal/mol): -1688.233898366
Atomization free energy at 298.15 K (kcal/mol): -1555.429776133