Molecule SMILES: CC1=CC2(C)NC1C2=O
Rotational constants A, B, C (GHz): 2.60104, 1.51646, 1.27989
Dipole moment mu (Debye): 3.2093
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1080.9994
Zero-point vibrational energy (Hartree): 0.146766
Internal energy at 0 K (Hartree): -401.935594
Internal energy at 298.15 K (Hartree): -401.92709
Enthalpy at 298.15 K (Hartree): -401.926146
Free energy at 298.15 K (Hartree): -401.968426
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1792.977073137
Atomization energy at 298.15 K (kcal/mol): -1803.6390785561
Atomization enthalpy at 298.15 K (kcal/mol): -1813.714990569
Atomization free energy at 298.15 K (kcal/mol): -1670.7019244151