Molecule SMILES: OCC12CC3(O)CN1C23
Rotational constants A, B, C (GHz): 3.99541, 1.16292, 1.09506
Dipole moment mu (Debye): 2.1903
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1140.0371
Zero-point vibrational energy (Hartree): 0.147523
Internal energy at 0 K (Hartree): -439.009958
Internal energy at 298.15 K (Hartree): -439.00188
Enthalpy at 298.15 K (Hartree): -439.000935
Free energy at 298.15 K (Hartree): -439.042591
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1702.9652996501
Atomization energy at 298.15 K (kcal/mol): -1713.893996394
Atomization enthalpy at 298.15 K (kcal/mol): -1723.969280898
Atomization free energy at 298.15 K (kcal/mol): -1580.3092529651