Molecule SMILES: N=C1OCOC2CC1C2
Rotational constants A, B, C (GHz): 2.69517, 1.80468, 1.33393
Dipole moment mu (Debye): 2.186
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 978.7729
Zero-point vibrational energy (Hartree): 0.150691
Internal energy at 0 K (Hartree): -439.077146
Internal energy at 298.15 K (Hartree): -439.070077
Enthalpy at 298.15 K (Hartree): -439.069132
Free energy at 298.15 K (Hartree): -439.10855
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1745.1263743421
Atomization energy at 298.15 K (kcal/mol): -1756.688227667
Atomization enthalpy at 298.15 K (kcal/mol): -1766.763512171
Atomization free energy at 298.15 K (kcal/mol): -1621.699119096