Molecule SMILES: CC12CC3(O)C4C1N4C23
Rotational constants A, B, C (GHz): 3.07764, 1.78495, 1.43087
Dipole moment mu (Debye): 2.7339
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 948.9438
Zero-point vibrational energy (Hartree): 0.14751
Internal energy at 0 K (Hartree): -401.863603
Internal energy at 298.15 K (Hartree): -401.856203
Enthalpy at 298.15 K (Hartree): -401.855259
Free energy at 298.15 K (Hartree): -401.894819
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1747.8020727181
Atomization energy at 298.15 K (kcal/mol): -1759.156848073
Atomization enthalpy at 298.15 K (kcal/mol): -1769.232760086
Atomization free energy at 298.15 K (kcal/mol): -1624.512869452