Molecule SMILES: Cc1c(coc1OC)N
Rotational constants A, B, C (GHz): 3.13135, 1.25558, 0.91872
Dipole moment mu (Debye): 0.5737
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.1778
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1267.3324
Zero-point vibrational energy (Hartree): 0.146565
Internal energy at 0 K (Hartree): -439.101752
Internal energy at 298.15 K (Hartree): -439.092028
Enthalpy at 298.15 K (Hartree): -439.091084
Free energy at 298.15 K (Hartree): -439.137038
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -1760.566860796
Atomization energy at 298.15 K (kcal/mol): -1770.4626777261
Atomization enthalpy at 298.15 K (kcal/mol): -1780.538589739
Atomization free energy at 298.15 K (kcal/mol): -1639.5755954881