Molecule SMILES: CC12CC(O)(C1)C1CN21
Rotational constants A, B, C (GHz): 2.65226, 1.75901, 1.34403
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1018.9621
Zero-point vibrational energy (Hartree): 0.171519
Internal energy at 0 K (Hartree): -403.096866
Internal energy at 298.15 K (Hartree): -403.0891
Enthalpy at 298.15 K (Hartree): -403.088156
Free energy at 298.15 K (Hartree): -403.128278
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1893.834084671
Atomization energy at 298.15 K (kcal/mol): -1906.73629722
Atomization enthalpy at 298.15 K (kcal/mol): -1917.998201243
Atomization free energy at 298.15 K (kcal/mol): -1757.2969113971