Molecule SMILES: CC1(CC(O)C1O)C#N
Rotational constants A, B, C (GHz): 2.75801, 1.22728, 1.13996
Dipole moment mu (Debye): 5.1012
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1144.5922
Zero-point vibrational energy (Hartree): 0.14653
Internal energy at 0 K (Hartree): -439.087958
Internal energy at 298.15 K (Hartree): -439.078687
Enthalpy at 298.15 K (Hartree): -439.077743
Free energy at 298.15 K (Hartree): -439.121722
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1751.9110016501
Atomization energy at 298.15 K (kcal/mol): -1762.091080157
Atomization enthalpy at 298.15 K (kcal/mol): -1772.1669921701
Atomization free energy at 298.15 K (kcal/mol): -1629.964667644