Molecule SMILES: CC12CC1CNC(=O)N2
Rotational constants A, B, C (GHz): 2.71552, 1.54178, 1.15205
Dipole moment mu (Debye): 3.984
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1101.8304
Zero-point vibrational energy (Hartree): 0.161788
Internal energy at 0 K (Hartree): -419.252579
Internal energy at 298.15 K (Hartree): -419.244437
Enthalpy at 298.15 K (Hartree): -419.243493
Free energy at 298.15 K (Hartree): -419.284903
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1842.9412222441
Atomization energy at 298.15 K (kcal/mol): -1854.7183111561
Atomization enthalpy at 298.15 K (kcal/mol): -1865.387219174
Atomization free energy at 298.15 K (kcal/mol): -1713.353711145