Molecule SMILES: CC(=O)C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.28238, 1.42476, 1.28076
Dipole moment mu (Debye): 2.2523
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1042.5558
Zero-point vibrational energy (Hartree): 0.147317
Internal energy at 0 K (Hartree): -401.910486
Internal energy at 298.15 K (Hartree): -401.902454
Enthalpy at 298.15 K (Hartree): -401.90151
Free energy at 298.15 K (Hartree): -401.943909
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1777.2215771651
Atomization energy at 298.15 K (kcal/mol): -1788.179766832
Atomization enthalpy at 298.15 K (kcal/mol): -1798.255678845
Atomization free energy at 298.15 K (kcal/mol): -1655.317286262