Molecule SMILES: N=C1OC2CC1CCO2
Rotational constants A, B, C (GHz): 2.64562, 1.77402, 1.59618
Dipole moment mu (Debye): 2.0015
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 928.2038
Zero-point vibrational energy (Hartree): 0.151902
Internal energy at 0 K (Hartree): -439.118739
Internal energy at 298.15 K (Hartree): -439.112007
Enthalpy at 298.15 K (Hartree): -439.111063
Free energy at 298.15 K (Hartree): -439.14967
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1771.226356179
Atomization energy at 298.15 K (kcal/mol): -1782.999680037
Atomization enthalpy at 298.15 K (kcal/mol): -1793.07559205
Atomization free energy at 298.15 K (kcal/mol): -1647.502289176