Molecule SMILES: N=C1OC2C(C=O)C12
Rotational constants A, B, C (GHz): 4.25349, 1.54059, 1.38073
Dipole moment mu (Debye): 2.9721
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 882.9657
Zero-point vibrational energy (Hartree): 0.09471
Internal energy at 0 K (Hartree): -398.568991
Internal energy at 298.15 K (Hartree): -398.562221
Enthalpy at 298.15 K (Hartree): -398.561277
Free energy at 298.15 K (Hartree): -398.600394
Heat capacity at 298.15 K (cal/mol K): 24.722
Atomization energy at 0 K (kcal/mol): -1330.787829223
Atomization energy at 298.15 K (kcal/mol): -1338.09391651
Atomization enthalpy at 298.15 K (kcal/mol): -1345.205476007
Atomization free energy at 298.15 K (kcal/mol): -1243.228988417