Molecule SMILES: CCOC1(C)COC1=N
Rotational constants A, B, C (GHz): 2.48006, 1.1615, 1.06176
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1283.1328
Zero-point vibrational energy (Hartree): 0.168934
Internal energy at 0 K (Hartree): -440.279942
Internal energy at 298.15 K (Hartree): -440.270125
Enthalpy at 298.15 K (Hartree): -440.269181
Free energy at 298.15 K (Hartree): -440.315115
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1872.0400695921
Atomization energy at 298.15 K (kcal/mol): -1883.654633673
Atomization enthalpy at 298.15 K (kcal/mol): -1894.916537696
Atomization free energy at 298.15 K (kcal/mol): -1737.6069339951