Molecule SMILES: c1coc(c1CCO)N
Rotational constants A, B, C (GHz): 3.04694, 1.23982, 0.92741
Dipole moment mu (Debye): 1.9871
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1240.2993
Zero-point vibrational energy (Hartree): 0.148288
Internal energy at 0 K (Hartree): -439.107976
Internal energy at 298.15 K (Hartree): -439.099118
Enthalpy at 298.15 K (Hartree): -439.098174
Free energy at 298.15 K (Hartree): -439.142076
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1764.4724768121
Atomization energy at 298.15 K (kcal/mol): -1774.911716536
Atomization enthalpy at 298.15 K (kcal/mol): -1784.987628549
Atomization free energy at 298.15 K (kcal/mol): -1642.73698583