Molecule SMILES: CC1=CC(NC1=O)(C)C
Rotational constants A, B, C (GHz): 2.67776, 1.29098, 1.08021
Dipole moment mu (Debye): 3.8966
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1228.5078
Zero-point vibrational energy (Hartree): 0.169541
Internal energy at 0 K (Hartree): -403.219315
Internal energy at 298.15 K (Hartree): -403.209585
Enthalpy at 298.15 K (Hartree): -403.208641
Free energy at 298.15 K (Hartree): -403.253816
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -1970.6719342121
Atomization energy at 298.15 K (kcal/mol): -1982.3417190851
Atomization enthalpy at 298.15 K (kcal/mol): -1993.603623108
Atomization free energy at 298.15 K (kcal/mol): -1836.0731362391