Molecule SMILES: CC(=O)c1cc(oc1)N
Rotational constants A, B, C (GHz): 4.36754, 1.01421, 0.82814
Dipole moment mu (Debye): 3.2996
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1332.2488
Zero-point vibrational energy (Hartree): 0.123726
Internal energy at 0 K (Hartree): -437.936961
Internal energy at 298.15 K (Hartree): -437.928171
Enthalpy at 298.15 K (Hartree): -437.927226
Free energy at 298.15 K (Hartree): -437.970865
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1657.5016450911
Atomization energy at 298.15 K (kcal/mol): -1666.206449939
Atomization enthalpy at 298.15 K (kcal/mol): -1675.095742433
Atomization free energy at 298.15 K (kcal/mol): -1549.0141241171