Molecule SMILES: CC12CC1N1C(C=O)C21
Rotational constants A, B, C (GHz): 3.56905, 1.28638, 1.16807
Dipole moment mu (Debye): 3.2006
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1106.4986
Zero-point vibrational energy (Hartree): 0.145423
Internal energy at 0 K (Hartree): -401.857286
Internal energy at 298.15 K (Hartree): -401.848885
Enthalpy at 298.15 K (Hartree): -401.847941
Free energy at 298.15 K (Hartree): -401.890549
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1743.838098365
Atomization energy at 298.15 K (kcal/mol): -1754.5647372111
Atomization enthalpy at 298.15 K (kcal/mol): -1764.640649224
Atomization free energy at 298.15 K (kcal/mol): -1621.8334060221