Molecule SMILES: N=C1OCCC1OC=O
Rotational constants A, B, C (GHz): 2.86189, 1.22189, 0.98572
Dipole moment mu (Debye): 4.5823
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1189.6853
Zero-point vibrational energy (Hartree): 0.124712
Internal energy at 0 K (Hartree): -475.059768
Internal energy at 298.15 K (Hartree): -475.051528
Enthalpy at 298.15 K (Hartree): -475.050583
Free energy at 298.15 K (Hartree): -475.093618
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1597.8882900911
Atomization energy at 298.15 K (kcal/mol): -1606.93759738
Atomization enthalpy at 298.15 K (kcal/mol): -1615.826889874
Atomization free energy at 298.15 K (kcal/mol): -1489.110859959