Molecule SMILES: N=C1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.74501, 2.26902, 1.53734
Dipole moment mu (Debye): 2.1739
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 749.5702
Zero-point vibrational energy (Hartree): 0.07274
Internal energy at 0 K (Hartree): -434.551552
Internal energy at 298.15 K (Hartree): -434.54565
Enthalpy at 298.15 K (Hartree): -434.544706
Free energy at 298.15 K (Hartree): -434.58174
Heat capacity at 298.15 K (cal/mol K): 21.933
Atomization energy at 0 K (kcal/mol): -1183.5114669231
Atomization energy at 298.15 K (kcal/mol): -1189.5844990251
Atomization enthalpy at 298.15 K (kcal/mol): -1195.510066512
Atomization free energy at 298.15 K (kcal/mol): -1108.305140782