Molecule SMILES: CC12CC(=O)C1(C)N2
Rotational constants A, B, C (GHz): 3.0197, 2.01381, 1.50503
Dipole moment mu (Debye): 3.9097
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 894.4914
Zero-point vibrational energy (Hartree): 0.140635
Internal energy at 0 K (Hartree): -363.848659
Internal energy at 298.15 K (Hartree): -363.840552
Enthalpy at 298.15 K (Hartree): -363.839608
Free energy at 298.15 K (Hartree): -363.880798
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1642.2726291701
Atomization energy at 298.15 K (kcal/mol): -1652.2945754091
Atomization enthalpy at 298.15 K (kcal/mol): -1661.778118926
Atomization free energy at 298.15 K (kcal/mol): -1528.6897351161