Molecule SMILES: CC(C)C1=CC(=O)NC1
Rotational constants A, B, C (GHz): 3.73792, 0.91869, 0.88317
Dipole moment mu (Debye): 4.7237
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1412.627
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -403.210133
Internal energy at 298.15 K (Hartree): -403.200542
Enthalpy at 298.15 K (Hartree): -403.199598
Free energy at 298.15 K (Hartree): -403.245653
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1964.9101465741
Atomization energy at 298.15 K (kcal/mol): -1976.6671551981
Atomization enthalpy at 298.15 K (kcal/mol): -1987.929059221
Atomization free energy at 298.15 K (kcal/mol): -1830.9507802721