Molecule SMILES: O=C1CCOCC11CN1
Rotational constants A, B, C (GHz): 2.5314, 1.69213, 1.15351
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1065.4122
Zero-point vibrational energy (Hartree): 0.149453
Internal energy at 0 K (Hartree): -439.083116
Internal energy at 298.15 K (Hartree): -439.075374
Enthalpy at 298.15 K (Hartree): -439.07443
Free energy at 298.15 K (Hartree): -439.115447
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1748.8726030721
Atomization energy at 298.15 K (kcal/mol): -1760.01214284
Atomization enthalpy at 298.15 K (kcal/mol): -1770.088054853
Atomization free energy at 298.15 K (kcal/mol): -1626.0270486691