Molecule SMILES: N=COCC1OC2CC12
Rotational constants A, B, C (GHz): 4.40453, 0.91611, 0.84449
Dipole moment mu (Debye): 4.6331
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1377.6132
Zero-point vibrational energy (Hartree): 0.14719
Internal energy at 0 K (Hartree): -439.027921
Internal energy at 298.15 K (Hartree): -439.019479
Enthalpy at 298.15 K (Hartree): -439.018535
Free energy at 298.15 K (Hartree): -439.062034
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1714.237243817
Atomization energy at 298.15 K (kcal/mol): -1724.937527285
Atomization enthalpy at 298.15 K (kcal/mol): -1735.013439298
Atomization free energy at 298.15 K (kcal/mol): -1592.509910452