Molecule SMILES: CCOC1CCN2CC12
Rotational constants A, B, C (GHz): 3.95048, 0.93853, 0.83963
Dipole moment mu (Debye): 1.8812
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1463.347
Zero-point vibrational energy (Hartree): 0.195075
Internal energy at 0 K (Hartree): -404.324854
Internal energy at 298.15 K (Hartree): -404.315889
Enthalpy at 298.15 K (Hartree): -404.314945
Free energy at 298.15 K (Hartree): -404.359164
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -2036.5559866491
Atomization energy at 298.15 K (kcal/mol): -2050.4829213951
Atomization enthalpy at 298.15 K (kcal/mol): -2062.930817428
Atomization free energy at 298.15 K (kcal/mol): -1888.4663726851