Molecule SMILES: CC12CC1(O)CC1CN21
Rotational constants A, B, C (GHz): 2.4046, 1.84651, 1.41551
Dipole moment mu (Debye): 1.6706
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1005.5873
Zero-point vibrational energy (Hartree): 0.171215
Internal energy at 0 K (Hartree): -403.117921
Internal energy at 298.15 K (Hartree): -403.109746
Enthalpy at 298.15 K (Hartree): -403.108802
Free energy at 298.15 K (Hartree): -403.149864
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1907.0462866661
Atomization energy at 298.15 K (kcal/mol): -1919.691848034
Atomization enthalpy at 298.15 K (kcal/mol): -1930.953752057
Atomization free energy at 298.15 K (kcal/mol): -1770.842320671