Molecule SMILES: COC1CN(C)CCO1
Rotational constants A, B, C (GHz): 3.24864, 1.09273, 0.86318
Dipole moment mu (Debye): 1.1259
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1400.5409
Zero-point vibrational energy (Hartree): 0.194496
Internal energy at 0 K (Hartree): -441.472558
Internal energy at 298.15 K (Hartree): -441.463227
Enthalpy at 298.15 K (Hartree): -441.462283
Free energy at 298.15 K (Hartree): -441.506535
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1992.565723222
Atomization energy at 298.15 K (kcal/mol): -2006.262362165
Atomization enthalpy at 298.15 K (kcal/mol): -2018.710258198
Atomization free energy at 298.15 K (kcal/mol): -1844.011125089