Molecule SMILES: Cc1coc(c1N)OC
Rotational constants A, B, C (GHz): 3.09911, 1.25239, 0.93922
Dipole moment mu (Debye): 0.573
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1264.3937
Zero-point vibrational energy (Hartree): 0.146763
Internal energy at 0 K (Hartree): -439.099903
Internal energy at 298.15 K (Hartree): -439.090307
Enthalpy at 298.15 K (Hartree): -439.089363
Free energy at 298.15 K (Hartree): -439.134491
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1759.406596655
Atomization energy at 298.15 K (kcal/mol): -1769.382734737
Atomization enthalpy at 298.15 K (kcal/mol): -1779.45864675
Atomization free energy at 298.15 K (kcal/mol): -1637.9773300651