Molecule SMILES: CC12CN1CC(=O)NC2
Rotational constants A, B, C (GHz): 3.07071, 1.37944, 1.15826
Dipole moment mu (Debye): 4.2787
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1110.6095
Zero-point vibrational energy (Hartree): 0.160734
Internal energy at 0 K (Hartree): -419.221649
Internal energy at 298.15 K (Hartree): -419.213471
Enthalpy at 298.15 K (Hartree): -419.212526
Free energy at 298.15 K (Hartree): -419.254151
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1823.5323688741
Atomization energy at 298.15 K (kcal/mol): -1835.2868674621
Atomization enthalpy at 298.15 K (kcal/mol): -1845.955147971
Atomization free energy at 298.15 K (kcal/mol): -1694.056554377