Molecule SMILES: CCN1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.99219, 1.23428, 1.12064
Dipole moment mu (Debye): 2.1823
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1159.3916
Zero-point vibrational energy (Hartree): 0.17204
Internal energy at 0 K (Hartree): -403.090026
Internal energy at 298.15 K (Hartree): -403.082369
Enthalpy at 298.15 K (Hartree): -403.081424
Free energy at 298.15 K (Hartree): -403.122266
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1889.541923111
Atomization energy at 298.15 K (kcal/mol): -1902.5125341411
Atomization enthalpy at 298.15 K (kcal/mol): -1913.773810655
Atomization free energy at 298.15 K (kcal/mol): -1753.524327289