Molecule SMILES: c1coc(c1N)CCO
Rotational constants A, B, C (GHz): 2.99936, 1.25266, 0.92236
Dipole moment mu (Debye): 1.4463
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1243.4023
Zero-point vibrational energy (Hartree): 0.148494
Internal energy at 0 K (Hartree): -439.10443
Internal energy at 298.15 K (Hartree): -439.095596
Enthalpy at 298.15 K (Hartree): -439.094651
Free energy at 298.15 K (Hartree): -439.138671
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1762.247329898
Atomization energy at 298.15 K (kcal/mol): -1772.701629838
Atomization enthalpy at 298.15 K (kcal/mol): -1782.776914342
Atomization free energy at 298.15 K (kcal/mol): -1640.600317685