Molecule SMILES: N=COC1=COC=C1
Rotational constants A, B, C (GHz): 7.68041, 1.19966, 1.05669
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1037.8077
Zero-point vibrational energy (Hartree): 0.096196
Internal energy at 0 K (Hartree): -398.609762
Internal energy at 298.15 K (Hartree): -398.602988
Enthalpy at 298.15 K (Hartree): -398.602044
Free energy at 298.15 K (Hartree): -398.641435
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1356.371998662
Atomization energy at 298.15 K (kcal/mol): -1363.675575913
Atomization enthalpy at 298.15 K (kcal/mol): -1370.78713541
Atomization free energy at 298.15 K (kcal/mol): -1268.982585286