Molecule SMILES: C1CC12CNC(=O)CO2
Rotational constants A, B, C (GHz): 3.65633, 1.2612, 1.0943
Dipole moment mu (Debye): 3.6842
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1126.5435
Zero-point vibrational energy (Hartree): 0.149104
Internal energy at 0 K (Hartree): -439.104618
Internal energy at 298.15 K (Hartree): -439.096732
Enthalpy at 298.15 K (Hartree): -439.095788
Free energy at 298.15 K (Hartree): -439.137087
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1762.3653015901
Atomization energy at 298.15 K (kcal/mol): -1773.414480062
Atomization enthalpy at 298.15 K (kcal/mol): -1783.490392075
Atomization free energy at 298.15 K (kcal/mol): -1639.606343429