Molecule SMILES: C1C2(N1)COC2
Rotational constants A, B, C (GHz): 8.1915, 3.01004, 2.71509
Dipole moment mu (Debye): 1.9279
Isotropic polarizability alpha (Bohr^3): 49.82
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 513.7183
Zero-point vibrational energy (Hartree): 0.108945
Internal energy at 0 K (Hartree): -286.43116
Internal energy at 298.15 K (Hartree): -286.425701
Enthalpy at 298.15 K (Hartree): -286.424756
Free energy at 298.15 K (Hartree): -286.460065
Heat capacity at 298.15 K (cal/mol K): 19.776
Atomization energy at 0 K (kcal/mol): -1188.326970989
Atomization energy at 298.15 K (kcal/mol): -1196.455095066
Atomization enthalpy at 298.15 K (kcal/mol): -1203.567282072
Atomization free energy at 298.15 K (kcal/mol): -1104.339911411