Molecule SMILES: c1coc2c1OCCN2
Rotational constants A, B, C (GHz): 3.49833, 1.64629, 1.15985
Dipole moment mu (Debye): 1.8861
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1006.036
Zero-point vibrational energy (Hartree): 0.127883
Internal energy at 0 K (Hartree): -437.899203
Internal energy at 298.15 K (Hartree): -437.892503
Enthalpy at 298.15 K (Hartree): -437.891559
Free energy at 298.15 K (Hartree): -437.930212
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1633.808160269
Atomization energy at 298.15 K (kcal/mol): -1643.824458927
Atomization enthalpy at 298.15 K (kcal/mol): -1652.71437893
Atomization free energy at 298.15 K (kcal/mol): -1523.5040007401