Molecule SMILES: CCN1C2CCOCC12
Rotational constants A, B, C (GHz): 2.58173, 1.32154, 1.23695
Dipole moment mu (Debye): 1.1458
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1178.188
Zero-point vibrational energy (Hartree): 0.196116
Internal energy at 0 K (Hartree): -404.323384
Internal energy at 298.15 K (Hartree): -404.314832
Enthalpy at 298.15 K (Hartree): -404.313888
Free energy at 298.15 K (Hartree): -404.356444
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -2035.633548419
Atomization energy at 298.15 K (kcal/mol): -2049.8196443821
Atomization enthalpy at 298.15 K (kcal/mol): -2062.267540415
Atomization free energy at 298.15 K (kcal/mol): -1886.759548205