Molecule SMILES: CC12CC3(C1)NC(=O)C23
Rotational constants A, B, C (GHz): 3.37133, 1.38066, 1.1797
Dipole moment mu (Debye): 3.5133
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1082.5513
Zero-point vibrational energy (Hartree): 0.147728
Internal energy at 0 K (Hartree): -401.856925
Internal energy at 298.15 K (Hartree): -401.849392
Enthalpy at 298.15 K (Hartree): -401.848448
Free energy at 298.15 K (Hartree): -401.888549
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1743.611567616
Atomization energy at 298.15 K (kcal/mol): -1754.8828842741
Atomization enthalpy at 298.15 K (kcal/mol): -1764.958796287
Atomization free energy at 298.15 K (kcal/mol): -1620.5783880221