Molecule SMILES: CC1(C)CC2(CO)NC12
Rotational constants A, B, C (GHz): 3.36916, 1.04768, 0.97301
Dipole moment mu (Debye): 2.877
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1337.6353
Zero-point vibrational energy (Hartree): 0.192689
Internal energy at 0 K (Hartree): -404.305664
Internal energy at 298.15 K (Hartree): -404.295926
Enthalpy at 298.15 K (Hartree): -404.294982
Free energy at 298.15 K (Hartree): -404.339805
Heat capacity at 298.15 K (cal/mol K): 37.316
Atomization energy at 0 K (kcal/mol): -2024.514088939
Atomization energy at 298.15 K (kcal/mol): -2037.9559592281
Atomization enthalpy at 298.15 K (kcal/mol): -2050.403855261
Atomization free energy at 298.15 K (kcal/mol): -1876.3184259541