Molecule SMILES: N=C1OC=C(OC=O)O1
Rotational constants A, B, C (GHz): 5.74386, 0.89869, 0.81155
Dipole moment mu (Debye): 3.6369
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1299.268
Zero-point vibrational energy (Hartree): 0.076182
Internal energy at 0 K (Hartree): -509.780821
Internal energy at 298.15 K (Hartree): -509.773255
Enthalpy at 298.15 K (Hartree): -509.772311
Free energy at 298.15 K (Hartree): -509.814379
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1286.8559241331
Atomization energy at 298.15 K (kcal/mol): -1292.773334003
Atomization enthalpy at 298.15 K (kcal/mol): -1299.291269986
Atomization free energy at 298.15 K (kcal/mol): -1204.381161245