Molecule SMILES: CC1=CC(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.42503, 1.42753, 1.12333
Dipole moment mu (Debye): 4.75
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1177.8627
Zero-point vibrational energy (Hartree): 0.169634
Internal energy at 0 K (Hartree): -403.217504
Internal energy at 298.15 K (Hartree): -403.207835
Enthalpy at 298.15 K (Hartree): -403.206891
Free energy at 298.15 K (Hartree): -403.252088
Heat capacity at 298.15 K (cal/mol K): 36.155
Atomization energy at 0 K (kcal/mol): -1969.5355154131
Atomization energy at 298.15 K (kcal/mol): -1981.243578335
Atomization enthalpy at 298.15 K (kcal/mol): -1992.505482358
Atomization free energy at 298.15 K (kcal/mol): -1834.9888006871