Molecule SMILES: OCC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 4.55015, 0.99034, 0.93905
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1271.5365
Zero-point vibrational energy (Hartree): 0.14743
Internal energy at 0 K (Hartree): -439.01091
Internal energy at 298.15 K (Hartree): -439.00262
Enthalpy at 298.15 K (Hartree): -439.001676
Free energy at 298.15 K (Hartree): -439.044181
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1703.5626882181
Atomization energy at 298.15 K (kcal/mol): -1714.358353054
Atomization enthalpy at 298.15 K (kcal/mol): -1724.434265067
Atomization free energy at 298.15 K (kcal/mol): -1581.3069922751