Molecule SMILES: CC12CC(O)C1C(=O)N2
Rotational constants A, B, C (GHz): 2.2088, 1.80534, 1.17661
Dipole moment mu (Debye): 5.027
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1072.1174
Zero-point vibrational energy (Hartree): 0.146823
Internal energy at 0 K (Hartree): -439.091872
Internal energy at 298.15 K (Hartree): -439.083295
Enthalpy at 298.15 K (Hartree): -439.082351
Free energy at 298.15 K (Hartree): -439.124867
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -1754.3670718761
Atomization energy at 298.15 K (kcal/mol): -1764.9826416291
Atomization enthalpy at 298.15 K (kcal/mol): -1775.0585536421
Atomization free energy at 298.15 K (kcal/mol): -1631.938183449