Molecule SMILES: N=C1OCC2OC12C=O
Rotational constants A, B, C (GHz): 2.80471, 1.63066, 1.15821
Dipole moment mu (Debye): 3.7918
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1006.5687
Zero-point vibrational energy (Hartree): 0.100373
Internal energy at 0 K (Hartree): -473.816433
Internal energy at 298.15 K (Hartree): -473.808878
Enthalpy at 298.15 K (Hartree): -473.807934
Free energy at 298.15 K (Hartree): -473.848959
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1445.5360074901
Atomization energy at 298.15 K (kcal/mol): -1453.238052956
Atomization enthalpy at 298.15 K (kcal/mol): -1460.941980949
Atomization free energy at 298.15 K (kcal/mol): -1349.298717214