Molecule SMILES: N=C1OC=COC1=O
Rotational constants A, B, C (GHz): 3.26963, 2.61329, 1.45242
Dipole moment mu (Debye): 4.9029
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 763.889
Zero-point vibrational energy (Hartree): 0.072573
Internal energy at 0 K (Hartree): -434.560574
Internal energy at 298.15 K (Hartree): -434.554294
Enthalpy at 298.15 K (Hartree): -434.55335
Free energy at 298.15 K (Hartree): -434.591514
Heat capacity at 298.15 K (cal/mol K): 22.835
Atomization energy at 0 K (kcal/mol): -1189.172853121
Atomization energy at 298.15 K (kcal/mol): -1195.0086868211
Atomization enthalpy at 298.15 K (kcal/mol): -1200.934254308
Atomization free energy at 298.15 K (kcal/mol): -1114.4384137481