Molecule SMILES: COC1=C(O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.48258, 1.48129, 0.96732
Dipole moment mu (Debye): 2.9181
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1156.14
Zero-point vibrational energy (Hartree): 0.099
Internal energy at 0 K (Hartree): -510.953175
Internal energy at 298.15 K (Hartree): -510.944592
Enthalpy at 298.15 K (Hartree): -510.943648
Free energy at 298.15 K (Hartree): -510.986949
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1394.6669904051
Atomization energy at 298.15 K (kcal/mol): -1401.72332911
Atomization enthalpy at 298.15 K (kcal/mol): -1409.427257103
Atomization free energy at 298.15 K (kcal/mol): -1298.9568076891