Molecule SMILES: CC1CC(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.48646, 1.24855, 1.0819
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1218.5972
Zero-point vibrational energy (Hartree): 0.169294
Internal energy at 0 K (Hartree): -403.166825
Internal energy at 298.15 K (Hartree): -403.157157
Enthalpy at 298.15 K (Hartree): -403.156213
Free energy at 298.15 K (Hartree): -403.200795
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -1937.7339868021
Atomization energy at 298.15 K (kcal/mol): -1949.442677233
Atomization enthalpy at 298.15 K (kcal/mol): -1960.704581256
Atomization free energy at 298.15 K (kcal/mol): -1802.8019815501