Molecule SMILES: N=C1OC2CCCC1O2
Rotational constants A, B, C (GHz): 2.59915, 1.79976, 1.5864
Dipole moment mu (Debye): 2.5067
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 934.0239
Zero-point vibrational energy (Hartree): 0.151495
Internal energy at 0 K (Hartree): -439.122132
Internal energy at 298.15 K (Hartree): -439.115312
Enthalpy at 298.15 K (Hartree): -439.114368
Free energy at 298.15 K (Hartree): -439.153167
Heat capacity at 298.15 K (cal/mol K): 27.844
Atomization energy at 0 K (kcal/mol): -1773.3554942161
Atomization energy at 298.15 K (kcal/mol): -1785.0735972821
Atomization enthalpy at 298.15 K (kcal/mol): -1795.149509295
Atomization free energy at 298.15 K (kcal/mol): -1649.696688149