Molecule SMILES: CC1(CN1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.08309, 1.39497, 1.2357
Dipole moment mu (Debye): 1.1431
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1099.615
Zero-point vibrational energy (Hartree): 0.170548
Internal energy at 0 K (Hartree): -403.055812
Internal energy at 298.15 K (Hartree): -403.047505
Enthalpy at 298.15 K (Hartree): -403.04656
Free energy at 298.15 K (Hartree): -403.088961
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1868.072330185
Atomization energy at 298.15 K (kcal/mol): -1880.6350603651
Atomization enthalpy at 298.15 K (kcal/mol): -1891.896336879
Atomization free energy at 298.15 K (kcal/mol): -1732.625140044