Molecule SMILES: N=C1OCC23CCC12O3
Rotational constants A, B, C (GHz): 2.94147, 1.79896, 1.39403
Dipole moment mu (Debye): 3.5521
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 937.792
Zero-point vibrational energy (Hartree): 0.125675
Internal energy at 0 K (Hartree): -437.845064
Internal energy at 298.15 K (Hartree): -437.838145
Enthalpy at 298.15 K (Hartree): -437.8372
Free energy at 298.15 K (Hartree): -437.876256
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1599.835450518
Atomization energy at 298.15 K (kcal/mol): -1609.714324705
Atomization enthalpy at 298.15 K (kcal/mol): -1618.603617199
Atomization free energy at 298.15 K (kcal/mol): -1489.646125136