Molecule SMILES: N=COC1=CC=CC=C1
Rotational constants A, B, C (GHz): 5.03835, 0.98166, 0.83664
Dipole moment mu (Debye): 3.1294
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1324.2069
Zero-point vibrational energy (Hartree): 0.12636
Internal energy at 0 K (Hartree): -400.81179
Internal energy at 298.15 K (Hartree): -400.804304
Enthalpy at 298.15 K (Hartree): -400.80336
Free energy at 298.15 K (Hartree): -400.84437
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1715.631568815
Atomization energy at 298.15 K (kcal/mol): -1725.155272908
Atomization enthalpy at 298.15 K (kcal/mol): -1734.045192911
Atomization free energy at 298.15 K (kcal/mol): -1606.569249597