Molecule SMILES: OCC1(CC2CO2)CN1
Rotational constants A, B, C (GHz): 2.61841, 1.16112, 0.91924
Dipole moment mu (Debye): 2.0368
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1306.3111
Zero-point vibrational energy (Hartree): 0.170375
Internal energy at 0 K (Hartree): -440.223441
Internal energy at 298.15 K (Hartree): -440.214139
Enthalpy at 298.15 K (Hartree): -440.213195
Free energy at 298.15 K (Hartree): -440.258066
Heat capacity at 298.15 K (cal/mol K): 34.31
Atomization energy at 0 K (kcal/mol): -1836.5851835831
Atomization energy at 298.15 K (kcal/mol): -1848.5229147991
Atomization enthalpy at 298.15 K (kcal/mol): -1859.784818822
Atomization free energy at 298.15 K (kcal/mol): -1701.8081730541