Molecule SMILES: O1C2C3C1C21N=COC31
Rotational constants A, B, C (GHz): 4.24503, 1.74759, 1.49843
Dipole moment mu (Debye): 2.3259
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 836.2242
Zero-point vibrational energy (Hartree): 0.102026
Internal energy at 0 K (Hartree): -436.553919
Internal energy at 298.15 K (Hartree): -436.548223
Enthalpy at 298.15 K (Hartree): -436.547279
Free energy at 298.15 K (Hartree): -436.583806
Heat capacity at 298.15 K (cal/mol K): 23.583
Atomization energy at 0 K (kcal/mol): -1417.4819626271
Atomization energy at 298.15 K (kcal/mol): -1426.351174833
Atomization enthalpy at 298.15 K (kcal/mol): -1434.055102826
Atomization free energy at 298.15 K (kcal/mol): -1319.8446997721