Molecule SMILES: N=COC1=CC=CO1
Rotational constants A, B, C (GHz): 7.60172, 1.26826, 1.113
Dipole moment mu (Debye): 2.997
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1003.8999
Zero-point vibrational energy (Hartree): 0.095972
Internal energy at 0 K (Hartree): -398.6149
Internal energy at 298.15 K (Hartree): -398.608018
Enthalpy at 298.15 K (Hartree): -398.607074
Free energy at 298.15 K (Hartree): -398.646971
Heat capacity at 298.15 K (cal/mol K): 24.489
Atomization energy at 0 K (kcal/mol): -1359.596139904
Atomization energy at 298.15 K (kcal/mol): -1366.831946183
Atomization enthalpy at 298.15 K (kcal/mol): -1373.94350568
Atomization free energy at 298.15 K (kcal/mol): -1272.45647511