Molecule SMILES: CC1C2CCOCCN12
Rotational constants A, B, C (GHz): 2.71503, 1.38629, 1.13807
Dipole moment mu (Debye): 1.1857
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1177.414
Zero-point vibrational energy (Hartree): 0.196068
Internal energy at 0 K (Hartree): -404.32109
Internal energy at 298.15 K (Hartree): -404.312639
Enthalpy at 298.15 K (Hartree): -404.311694
Free energy at 298.15 K (Hartree): -404.35377
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -2034.1940427731
Atomization energy at 298.15 K (kcal/mol): -2048.4435171451
Atomization enthalpy at 298.15 K (kcal/mol): -2060.890785669
Atomization free energy at 298.15 K (kcal/mol): -1885.0815891391