Molecule SMILES: CC12C3CC1=CC(=O)N23
Rotational constants A, B, C (GHz): 2.82024, 1.74421, 1.45159
Dipole moment mu (Debye): 4.5989
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 943.8474
Zero-point vibrational energy (Hartree): 0.12335
Internal energy at 0 K (Hartree): -400.656393
Internal energy at 298.15 K (Hartree): -400.649085
Enthalpy at 298.15 K (Hartree): -400.648141
Free energy at 298.15 K (Hartree): -400.687886
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1618.1185527421
Atomization energy at 298.15 K (kcal/mol): -1627.7539534371
Atomization enthalpy at 298.15 K (kcal/mol): -1636.64387344
Atomization free energy at 298.15 K (kcal/mol): -1508.3741312411