Molecule SMILES: CC1(O)C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.70174, 1.41395, 1.23999
Dipole moment mu (Debye): 2.8132
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1073.0969
Zero-point vibrational energy (Hartree): 0.148002
Internal energy at 0 K (Hartree): -439.116863
Internal energy at 298.15 K (Hartree): -439.108446
Enthalpy at 298.15 K (Hartree): -439.107502
Free energy at 298.15 K (Hartree): -439.149476
Heat capacity at 298.15 K (cal/mol K): 32.548
Atomization energy at 0 K (kcal/mol): -1770.0491492951
Atomization energy at 298.15 K (kcal/mol): -1780.7651204881
Atomization enthalpy at 298.15 K (kcal/mol): -1790.841032501
Atomization free energy at 298.15 K (kcal/mol): -1647.38055243