Molecule SMILES: CC1(C)C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.64716, 1.41312, 1.23736
Dipole moment mu (Debye): 3.8621
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1120.0374
Zero-point vibrational energy (Hartree): 0.171809
Internal energy at 0 K (Hartree): -403.192054
Internal energy at 298.15 K (Hartree): -403.183357
Enthalpy at 298.15 K (Hartree): -403.182412
Free energy at 298.15 K (Hartree): -403.224913
Heat capacity at 298.15 K (cal/mol K): 33.656
Atomization energy at 0 K (kcal/mol): -1953.565411363
Atomization energy at 298.15 K (kcal/mol): -1965.8834130331
Atomization enthalpy at 298.15 K (kcal/mol): -1977.144689547
Atomization free energy at 298.15 K (kcal/mol): -1817.9362436121