Molecule SMILES: CC1=CC(=O)C2(C)NC12
Rotational constants A, B, C (GHz): 2.7178, 1.51179, 1.10761
Dipole moment mu (Debye): 4.2048
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1133.0957
Zero-point vibrational energy (Hartree): 0.147106
Internal energy at 0 K (Hartree): -401.963706
Internal energy at 298.15 K (Hartree): -401.955121
Enthalpy at 298.15 K (Hartree): -401.954177
Free energy at 298.15 K (Hartree): -401.996618
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1810.6176061451
Atomization energy at 298.15 K (kcal/mol): -1821.2287833351
Atomization enthalpy at 298.15 K (kcal/mol): -1831.304695348
Atomization free energy at 298.15 K (kcal/mol): -1688.392658143