Molecule SMILES: CCN1CC11CC2OC12
Rotational constants A, B, C (GHz): 3.91312, 1.01372, 0.98244
Dipole moment mu (Debye): 2.4542
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1310.4229
Zero-point vibrational energy (Hartree): 0.169751
Internal energy at 0 K (Hartree): -403.073499
Internal energy at 298.15 K (Hartree): -403.064933
Enthalpy at 298.15 K (Hartree): -403.063989
Free energy at 298.15 K (Hartree): -403.106914
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1879.1710818681
Atomization energy at 298.15 K (kcal/mol): -1891.5712872171
Atomization enthalpy at 298.15 K (kcal/mol): -1902.83319124
Atomization free energy at 298.15 K (kcal/mol): -1743.8908091211