Molecule SMILES: COC(CCO)C1CN1
Rotational constants A, B, C (GHz): 2.28088, 0.95448, 0.71201
Dipole moment mu (Debye): 2.9376
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1613.2495
Zero-point vibrational energy (Hartree): 0.192509
Internal energy at 0 K (Hartree): -441.435114
Internal energy at 298.15 K (Hartree): -441.424452
Enthalpy at 298.15 K (Hartree): -441.423508
Free energy at 298.15 K (Hartree): -441.471572
Heat capacity at 298.15 K (cal/mol K): 37.638
Atomization energy at 0 K (kcal/mol): -1969.0692762261
Atomization energy at 298.15 K (kcal/mol): -1981.9307006901
Atomization enthalpy at 298.15 K (kcal/mol): -1994.378596723
Atomization free energy at 298.15 K (kcal/mol): -1822.071527922