Molecule SMILES: CC1CNC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.12077, 1.8544, 1.24528
Dipole moment mu (Debye): 4.2182
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1053.7571
Zero-point vibrational energy (Hartree): 0.148384
Internal energy at 0 K (Hartree): -439.110178
Internal energy at 298.15 K (Hartree): -439.101857
Enthalpy at 298.15 K (Hartree): -439.100912
Free energy at 298.15 K (Hartree): -439.143156
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1765.8542516301
Atomization energy at 298.15 K (kcal/mol): -1776.630463687
Atomization enthalpy at 298.15 K (kcal/mol): -1786.705748191
Atomization free energy at 298.15 K (kcal/mol): -1643.41469555