Molecule SMILES: CC12CC(=O)CC1(C)N2
Rotational constants A, B, C (GHz): 2.66006, 1.45628, 1.10611
Dipole moment mu (Debye): 4.2325
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1155.8147
Zero-point vibrational energy (Hartree): 0.169949
Internal energy at 0 K (Hartree): -403.17272
Internal energy at 298.15 K (Hartree): -403.163835
Enthalpy at 298.15 K (Hartree): -403.162891
Free energy at 298.15 K (Hartree): -403.205896
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1941.4331523571
Atomization energy at 298.15 K (kcal/mol): -1953.633182335
Atomization enthalpy at 298.15 K (kcal/mol): -1964.895086358
Atomization free energy at 298.15 K (kcal/mol): -1806.002904959