Molecule SMILES: c1cc(oc1)NCC=O
Rotational constants A, B, C (GHz): 4.06309, 1.03109, 0.84776
Dipole moment mu (Debye): 3.1583
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1299.6893
Zero-point vibrational energy (Hartree): 0.123837
Internal energy at 0 K (Hartree): -437.906483
Internal energy at 298.15 K (Hartree): -437.898122
Enthalpy at 298.15 K (Hartree): -437.897178
Free energy at 298.15 K (Hartree): -437.940915
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1638.376425789
Atomization energy at 298.15 K (kcal/mol): -1647.3504319981
Atomization enthalpy at 298.15 K (kcal/mol): -1656.240352001
Atomization free energy at 298.15 K (kcal/mol): -1530.2202295671