Molecule SMILES: OC1CC2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.38587, 1.8565, 1.22673
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1019.3502
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -439.084718
Internal energy at 298.15 K (Hartree): -439.076806
Enthalpy at 298.15 K (Hartree): -439.075862
Free energy at 298.15 K (Hartree): -439.117393
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1749.8778724901
Atomization energy at 298.15 K (kcal/mol): -1760.910735728
Atomization enthalpy at 298.15 K (kcal/mol): -1770.986647741
Atomization free energy at 298.15 K (kcal/mol): -1627.248181183