Molecule SMILES: N=C1OC23CC4C2OC134
Rotational constants A, B, C (GHz): 3.42921, 1.82425, 1.56683
Dipole moment mu (Debye): 3.2916
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 848.982
Zero-point vibrational energy (Hartree): 0.100343
Internal energy at 0 K (Hartree): -436.506543
Internal energy at 298.15 K (Hartree): -436.500323
Enthalpy at 298.15 K (Hartree): -436.499379
Free energy at 298.15 K (Hartree): -436.536961
Heat capacity at 298.15 K (cal/mol K): 25.38
Atomization energy at 0 K (kcal/mol): -1387.7530962431
Atomization energy at 298.15 K (kcal/mol): -1396.293493733
Atomization enthalpy at 298.15 K (kcal/mol): -1403.997421726
Atomization free energy at 298.15 K (kcal/mol): -1290.449040667