Molecule SMILES: OCC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 4.58678, 0.99382, 0.94592
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1273.7499
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -439.005539
Internal energy at 298.15 K (Hartree): -438.997192
Enthalpy at 298.15 K (Hartree): -438.996248
Free energy at 298.15 K (Hartree): -439.038757
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1700.1923373791
Atomization energy at 298.15 K (kcal/mol): -1710.9522342021
Atomization enthalpy at 298.15 K (kcal/mol): -1721.028146215
Atomization free energy at 298.15 K (kcal/mol): -1577.903383459