Molecule SMILES: N=C1OCOC(=O)C=C1
Rotational constants A, B, C (GHz): 3.52163, 1.34584, 1.03915
Dipole moment mu (Debye): 2.9538
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0867
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1077.2896
Zero-point vibrational energy (Hartree): 0.102567
Internal energy at 0 K (Hartree): -473.861598
Internal energy at 298.15 K (Hartree): -473.854384
Enthalpy at 298.15 K (Hartree): -473.85344
Free energy at 298.15 K (Hartree): -473.893783
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1473.8774514751
Atomization energy at 298.15 K (kcal/mol): -1481.79347751
Atomization enthalpy at 298.15 K (kcal/mol): -1489.497405503
Atomization free energy at 298.15 K (kcal/mol): -1377.42618063