Molecule SMILES: Cc1cocc1C(=O)N
Rotational constants A, B, C (GHz): 2.63847, 1.50059, 0.97526
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1153.6804
Zero-point vibrational energy (Hartree): 0.124899
Internal energy at 0 K (Hartree): -437.954562
Internal energy at 298.15 K (Hartree): -437.946099
Enthalpy at 298.15 K (Hartree): -437.945154
Free energy at 298.15 K (Hartree): -437.987995
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1668.5464310001
Atomization energy at 298.15 K (kcal/mol): -1677.456431291
Atomization enthalpy at 298.15 K (kcal/mol): -1686.345723785
Atomization free energy at 298.15 K (kcal/mol): -1559.7633532871