Molecule SMILES: CC12CC(O)C1C1CN21
Rotational constants A, B, C (GHz): 2.49944, 1.77869, 1.33509
Dipole moment mu (Debye): 2.3601
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1028.5127
Zero-point vibrational energy (Hartree): 0.170846
Internal energy at 0 K (Hartree): -403.075484
Internal energy at 298.15 K (Hartree): -403.067356
Enthalpy at 298.15 K (Hartree): -403.066412
Free energy at 298.15 K (Hartree): -403.107419
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1880.4166872331
Atomization energy at 298.15 K (kcal/mol): -1893.0917415241
Atomization enthalpy at 298.15 K (kcal/mol): -1904.353645547
Atomization free energy at 298.15 K (kcal/mol): -1744.207701166