Molecule SMILES: CC1=CC(C(=O)N1)(C)C
Rotational constants A, B, C (GHz): 2.53395, 1.38316, 1.11651
Dipole moment mu (Debye): 3.488
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1198.1288
Zero-point vibrational energy (Hartree): 0.169577
Internal energy at 0 K (Hartree): -403.215624
Internal energy at 298.15 K (Hartree): -403.205985
Enthalpy at 298.15 K (Hartree): -403.205041
Free energy at 298.15 K (Hartree): -403.249481
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1968.3557984931
Atomization energy at 298.15 K (kcal/mol): -1980.0826866851
Atomization enthalpy at 298.15 K (kcal/mol): -1991.344590708
Atomization free energy at 298.15 K (kcal/mol): -1833.3528847241