Molecule SMILES: CC12CC3C(CN13)C2O
Rotational constants A, B, C (GHz): 2.27852, 2.14428, 1.58159
Dipole moment mu (Debye): 2.4927
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 944.7942
Zero-point vibrational energy (Hartree): 0.1724
Internal energy at 0 K (Hartree): -403.097998
Internal energy at 298.15 K (Hartree): -403.090374
Enthalpy at 298.15 K (Hartree): -403.08943
Free energy at 298.15 K (Hartree): -403.1294
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1894.5444248591
Atomization energy at 298.15 K (kcal/mol): -1907.5357436861
Atomization enthalpy at 298.15 K (kcal/mol): -1918.797647709
Atomization free energy at 298.15 K (kcal/mol): -1758.0009764951