Molecule SMILES: COC1CN(C1)CCO
Rotational constants A, B, C (GHz): 4.31248, 0.75592, 0.69511
Dipole moment mu (Debye): 2.2788
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1686.658
Zero-point vibrational energy (Hartree): 0.192729
Internal energy at 0 K (Hartree): -441.435315
Internal energy at 298.15 K (Hartree): -441.425127
Enthalpy at 298.15 K (Hartree): -441.424182
Free energy at 298.15 K (Hartree): -441.471497
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -1969.195405535
Atomization energy at 298.15 K (kcal/mol): -1982.354269265
Atomization enthalpy at 298.15 K (kcal/mol): -1994.801537789
Atomization free energy at 298.15 K (kcal/mol): -1822.024464747