Molecule SMILES: CC1=CCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.28345, 1.9549, 1.16632
Dipole moment mu (Debye): 2.9925
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1062.5801
Zero-point vibrational energy (Hartree): 0.148525
Internal energy at 0 K (Hartree): -401.983628
Internal energy at 298.15 K (Hartree): -401.97571
Enthalpy at 298.15 K (Hartree): -401.974766
Free energy at 298.15 K (Hartree): -402.016153
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1823.1188404431
Atomization energy at 298.15 K (kcal/mol): -1834.1485661361
Atomization enthalpy at 298.15 K (kcal/mol): -1844.224478149
Atomization free energy at 298.15 K (kcal/mol): -1700.6510464581