Molecule SMILES: CC12C3C4C3C(=O)N1C24
Rotational constants A, B, C (GHz): 2.99729, 1.83231, 1.48455
Dipole moment mu (Debye): 4.3807
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 913.0203
Zero-point vibrational energy (Hartree): 0.124813
Internal energy at 0 K (Hartree): -400.715723
Internal energy at 298.15 K (Hartree): -400.708914
Enthalpy at 298.15 K (Hartree): -400.70797
Free energy at 298.15 K (Hartree): -400.746733
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1655.3486617121
Atomization energy at 298.15 K (kcal/mol): -1665.2971893981
Atomization enthalpy at 298.15 K (kcal/mol): -1674.187109401
Atomization free energy at 298.15 K (kcal/mol): -1545.3011533641