Molecule SMILES: N=C1OC2OCCC2=C1
Rotational constants A, B, C (GHz): 4.07348, 1.36002, 1.11842
Dipole moment mu (Debye): 3.69
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1062.8001
Zero-point vibrational energy (Hartree): 0.126962
Internal energy at 0 K (Hartree): -437.905286
Internal energy at 298.15 K (Hartree): -437.898342
Enthalpy at 298.15 K (Hartree): -437.897398
Free energy at 298.15 K (Hartree): -437.936908
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1637.625297516
Atomization energy at 298.15 K (kcal/mol): -1647.488483978
Atomization enthalpy at 298.15 K (kcal/mol): -1656.378403981
Atomization free energy at 298.15 K (kcal/mol): -1527.705801004