Molecule SMILES: c1cc(oc1CC=O)N
Rotational constants A, B, C (GHz): 4.28578, 0.883, 0.79536
Dipole moment mu (Debye): 3.3986
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1406.6064
Zero-point vibrational energy (Hartree): 0.123415
Internal energy at 0 K (Hartree): -437.922148
Internal energy at 298.15 K (Hartree): -437.913361
Enthalpy at 298.15 K (Hartree): -437.912417
Free energy at 298.15 K (Hartree): -437.957111
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1648.2063542741
Atomization energy at 298.15 K (kcal/mol): -1656.9130416491
Atomization enthalpy at 298.15 K (kcal/mol): -1665.802961652
Atomization free energy at 298.15 K (kcal/mol): -1540.383365331