Molecule SMILES: CC1CC(C)(O)C2CN12
Rotational constants A, B, C (GHz): 2.68767, 1.37477, 1.21206
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1162.4966
Zero-point vibrational energy (Hartree): 0.193941
Internal energy at 0 K (Hartree): -404.33837
Internal energy at 298.15 K (Hartree): -404.329312
Enthalpy at 298.15 K (Hartree): -404.328368
Free energy at 298.15 K (Hartree): -404.371281
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2045.0373982931
Atomization energy at 298.15 K (kcal/mol): -2058.9059747021
Atomization enthalpy at 298.15 K (kcal/mol): -2071.353870735
Atomization free energy at 298.15 K (kcal/mol): -1896.0698992381