Molecule SMILES: CC1=CC(C)(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.611, 1.40182, 1.12439
Dipole moment mu (Debye): 3.3332
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1151.14
Zero-point vibrational energy (Hartree): 0.145991
Internal energy at 0 K (Hartree): -439.139517
Internal energy at 298.15 K (Hartree): -439.130246
Enthalpy at 298.15 K (Hartree): -439.129302
Free energy at 298.15 K (Hartree): -439.173043
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1784.2647381811
Atomization energy at 298.15 K (kcal/mol): -1794.444816688
Atomization enthalpy at 298.15 K (kcal/mol): -1804.520728701
Atomization free energy at 298.15 K (kcal/mol): -1662.1690570331