Molecule SMILES: N=C1OC2=C(COC2)O1
Rotational constants A, B, C (GHz): 4.87336, 1.27398, 1.023
Dipole moment mu (Debye): 2.3287
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1080.7803
Zero-point vibrational energy (Hartree): 0.102233
Internal energy at 0 K (Hartree): -473.81309
Internal energy at 298.15 K (Hartree): -473.806055
Enthalpy at 298.15 K (Hartree): -473.805111
Free energy at 298.15 K (Hartree): -473.845048
Heat capacity at 298.15 K (cal/mol K): 25.92
Atomization energy at 0 K (kcal/mol): -1443.438244903
Atomization energy at 298.15 K (kcal/mol): -1451.4665950491
Atomization enthalpy at 298.15 K (kcal/mol): -1459.170523042
Atomization free energy at 298.15 K (kcal/mol): -1346.844529515