Molecule SMILES: C1CC23C4CC2(CN13)O4
Rotational constants A, B, C (GHz): 3.39434, 1.78611, 1.51766
Dipole moment mu (Debye): 1.0627
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 912.9253
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -401.756372
Internal energy at 298.15 K (Hartree): -401.74956
Enthalpy at 298.15 K (Hartree): -401.748616
Free energy at 298.15 K (Hartree): -401.787069
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1680.5136551391
Atomization energy at 298.15 K (kcal/mol): -1692.2374057861
Atomization enthalpy at 298.15 K (kcal/mol): -1702.313317799
Atomization free energy at 298.15 K (kcal/mol): -1556.8987747021