Molecule SMILES: CC1OCCN2CC12C
Rotational constants A, B, C (GHz): 2.10871, 1.8503, 1.24698
Dipole moment mu (Debye): 0.4949
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1114.2537
Zero-point vibrational energy (Hartree): 0.1947
Internal energy at 0 K (Hartree): -404.332251
Internal energy at 298.15 K (Hartree): -404.323428
Enthalpy at 298.15 K (Hartree): -404.322484
Free energy at 298.15 K (Hartree): -404.36517
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -2041.197670722
Atomization energy at 298.15 K (kcal/mol): -2055.213711746
Atomization enthalpy at 298.15 K (kcal/mol): -2067.661607779
Atomization free energy at 298.15 K (kcal/mol): -1892.235191739