Molecule SMILES: OCC(O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.54674, 1.03066, 0.93265
Dipole moment mu (Debye): 0.9192
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1301.4858
Zero-point vibrational energy (Hartree): 0.171438
Internal energy at 0 K (Hartree): -440.190885
Internal energy at 298.15 K (Hartree): -440.182212
Enthalpy at 298.15 K (Hartree): -440.181268
Free energy at 298.15 K (Hartree): -440.224668
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1816.1560005791
Atomization energy at 298.15 K (kcal/mol): -1828.488434956
Atomization enthalpy at 298.15 K (kcal/mol): -1839.750338979
Atomization free energy at 298.15 K (kcal/mol): -1680.850627472