Molecule SMILES: CC(O)C1=CC=C(C)N1
Rotational constants A, B, C (GHz): 3.6119, 1.03563, 0.8333
Dipole moment mu (Debye): 0.8493
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1414.7053
Zero-point vibrational energy (Hartree): 0.170822
Internal energy at 0 K (Hartree): -403.197368
Internal energy at 298.15 K (Hartree): -403.187796
Enthalpy at 298.15 K (Hartree): -403.186852
Free energy at 298.15 K (Hartree): -403.23203
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -1956.899994189
Atomization energy at 298.15 K (kcal/mol): -1968.668925484
Atomization enthalpy at 298.15 K (kcal/mol): -1979.930829507
Atomization free energy at 298.15 K (kcal/mol): -1822.402225165