Molecule SMILES: OCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.42902, 1.7018, 1.60729
Dipole moment mu (Debye): 2.3554
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 856.2633
Zero-point vibrational energy (Hartree): 0.143641
Internal energy at 0 K (Hartree): -363.788113
Internal energy at 298.15 K (Hartree): -363.781307
Enthalpy at 298.15 K (Hartree): -363.780363
Free energy at 298.15 K (Hartree): -363.819227
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1604.2794692561
Atomization energy at 298.15 K (kcal/mol): -1615.1178047041
Atomization enthalpy at 298.15 K (kcal/mol): -1624.601348221
Atomization free energy at 298.15 K (kcal/mol): -1490.053378477