Molecule SMILES: CCN1C(C)C2OCC12
Rotational constants A, B, C (GHz): 2.79507, 1.30451, 1.03149
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1253.5233
Zero-point vibrational energy (Hartree): 0.193575
Internal energy at 0 K (Hartree): -404.30307
Internal energy at 298.15 K (Hartree): -404.293916
Enthalpy at 298.15 K (Hartree): -404.292972
Free energy at 298.15 K (Hartree): -404.336997
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -2022.886330593
Atomization energy at 298.15 K (kcal/mol): -2036.6946661381
Atomization enthalpy at 298.15 K (kcal/mol): -2049.142562171
Atomization free energy at 298.15 K (kcal/mol): -1874.556380682