Molecule SMILES: CC12C3OC1C3N2C=O
Rotational constants A, B, C (GHz): 3.1926, 1.44909, 1.15257
Dipole moment mu (Debye): 3.0338
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1049.8455
Zero-point vibrational energy (Hartree): 0.122457
Internal energy at 0 K (Hartree): -437.793312
Internal energy at 298.15 K (Hartree): -437.78567
Enthalpy at 298.15 K (Hartree): -437.784726
Free energy at 298.15 K (Hartree): -437.825558
Heat capacity at 298.15 K (cal/mol K): 28.955
Atomization energy at 0 K (kcal/mol): -1567.3606047501
Atomization energy at 298.15 K (kcal/mol): -1576.78578993
Atomization enthalpy at 298.15 K (kcal/mol): -1585.675709933
Atomization free energy at 298.15 K (kcal/mol): -1457.832673854