Molecule SMILES: c1cocc1CC(=O)N
Rotational constants A, B, C (GHz): 4.41542, 0.90719, 0.90276
Dipole moment mu (Debye): 3.1589
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1301.5097
Zero-point vibrational energy (Hartree): 0.125024
Internal energy at 0 K (Hartree): -437.947492
Internal energy at 298.15 K (Hartree): -437.939074
Enthalpy at 298.15 K (Hartree): -437.93813
Free energy at 298.15 K (Hartree): -437.982176
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1664.1099423701
Atomization energy at 298.15 K (kcal/mol): -1673.0481805661
Atomization enthalpy at 298.15 K (kcal/mol): -1681.938100569
Atomization free energy at 298.15 K (kcal/mol): -1556.111878416