Molecule SMILES: C1C2OC3CN1CC23
Rotational constants A, B, C (GHz): 3.46218, 2.71746, 2.53292
Dipole moment mu (Debye): 1.5164
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 668.6385
Zero-point vibrational energy (Hartree): 0.147085
Internal energy at 0 K (Hartree): -363.840745
Internal energy at 298.15 K (Hartree): -363.835575
Enthalpy at 298.15 K (Hartree): -363.834631
Free energy at 298.15 K (Hartree): -363.869641
Heat capacity at 298.15 K (cal/mol K): 22.639
Atomization energy at 0 K (kcal/mol): -1637.3065229441
Atomization energy at 298.15 K (kcal/mol): -1649.171463116
Atomization enthalpy at 298.15 K (kcal/mol): -1658.655006633
Atomization free energy at 298.15 K (kcal/mol): -1521.688617203