Molecule SMILES: CC1OCC11CN2CC12
Rotational constants A, B, C (GHz): 3.03001, 1.36563, 1.18596
Dipole moment mu (Debye): 1.1453
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1118.716
Zero-point vibrational energy (Hartree): 0.171049
Internal energy at 0 K (Hartree): -403.080216
Internal energy at 298.15 K (Hartree): -403.072016
Enthalpy at 298.15 K (Hartree): -403.071072
Free energy at 298.15 K (Hartree): -403.113231
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1883.3860598211
Atomization energy at 298.15 K (kcal/mol): -1896.0159334641
Atomization enthalpy at 298.15 K (kcal/mol): -1907.277837487
Atomization free energy at 298.15 K (kcal/mol): -1747.854783474