Molecule SMILES: c1coc(c1N2CC2)O
Rotational constants A, B, C (GHz): 3.1625, 1.32847, 1.00939
Dipole moment mu (Debye): 1.4676
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1151.1996
Zero-point vibrational energy (Hartree): 0.124045
Internal energy at 0 K (Hartree): -437.865895
Internal energy at 298.15 K (Hartree): -437.85783
Enthalpy at 298.15 K (Hartree): -437.856886
Free energy at 298.15 K (Hartree): -437.899159
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1612.9070904971
Atomization energy at 298.15 K (kcal/mol): -1622.06683937
Atomization enthalpy at 298.15 K (kcal/mol): -1630.956759373
Atomization free energy at 298.15 K (kcal/mol): -1504.017963763