Molecule SMILES: N=C1OCC2CCC1O2
Rotational constants A, B, C (GHz): 2.69228, 1.81502, 1.45334
Dipole moment mu (Debye): 3.1853
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 953.1808
Zero-point vibrational energy (Hartree): 0.151198
Internal energy at 0 K (Hartree): -439.107854
Internal energy at 298.15 K (Hartree): -439.100727
Enthalpy at 298.15 K (Hartree): -439.099783
Free energy at 298.15 K (Hartree): -439.139621
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1764.395920714
Atomization energy at 298.15 K (kcal/mol): -1775.9213785171
Atomization enthalpy at 298.15 K (kcal/mol): -1785.99729053
Atomization free energy at 298.15 K (kcal/mol): -1641.196451235