Molecule SMILES: N=C1OC23CCC2OC13
Rotational constants A, B, C (GHz): 3.90823, 1.49088, 1.22902
Dipole moment mu (Debye): 3.3508
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 998.7439
Zero-point vibrational energy (Hartree): 0.125164
Internal energy at 0 K (Hartree): -437.831677
Internal energy at 298.15 K (Hartree): -437.82482
Enthalpy at 298.15 K (Hartree): -437.823875
Free energy at 298.15 K (Hartree): -437.862911
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1591.4349875351
Atomization energy at 298.15 K (kcal/mol): -1601.35276728
Atomization enthalpy at 298.15 K (kcal/mol): -1610.242059774
Atomization free energy at 298.15 K (kcal/mol): -1481.272017531