Molecule SMILES: C1C2C3OCC3CCN12
Rotational constants A, B, C (GHz): 2.85418, 1.72538, 1.3046
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1016.1965
Zero-point vibrational energy (Hartree): 0.174481
Internal energy at 0 K (Hartree): -403.105793
Internal energy at 298.15 K (Hartree): -403.09866
Enthalpy at 298.15 K (Hartree): -403.097716
Free energy at 298.15 K (Hartree): -403.137272
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1899.4358575141
Atomization energy at 298.15 K (kcal/mol): -1912.73528326
Atomization enthalpy at 298.15 K (kcal/mol): -1923.997187283
Atomization free energy at 298.15 K (kcal/mol): -1762.940727343