Molecule SMILES: CC12OC1CC2(C)C#N
Rotational constants A, B, C (GHz): 2.39127, 1.52649, 1.33796
Dipole moment mu (Debye): 2.4124
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1054.4665
Zero-point vibrational energy (Hartree): 0.145809
Internal energy at 0 K (Hartree): -401.938469
Internal energy at 298.15 K (Hartree): -401.929585
Enthalpy at 298.15 K (Hartree): -401.928641
Free energy at 298.15 K (Hartree): -401.971557
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1794.7811615121
Atomization energy at 298.15 K (kcal/mol): -1805.204713511
Atomization enthalpy at 298.15 K (kcal/mol): -1815.280625524
Atomization free energy at 298.15 K (kcal/mol): -1672.666655094