Molecule SMILES: CC12C3C4C(O)C(C14)N23
Rotational constants A, B, C (GHz): 4.70319, 1.30669, 1.29551
Dipole moment mu (Debye): 0.6325
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1032.5605
Zero-point vibrational energy (Hartree): 0.148187
Internal energy at 0 K (Hartree): -401.858876
Internal energy at 298.15 K (Hartree): -401.85157
Enthalpy at 298.15 K (Hartree): -401.850626
Free energy at 298.15 K (Hartree): -401.890158
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1744.8358376751
Atomization energy at 298.15 K (kcal/mol): -1756.249598876
Atomization enthalpy at 298.15 K (kcal/mol): -1766.325510889
Atomization free energy at 298.15 K (kcal/mol): -1621.588050003