Molecule SMILES: COC1C2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.74574, 1.37418, 1.2848
Dipole moment mu (Debye): 3.792
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1078.1483
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -439.067326
Internal energy at 298.15 K (Hartree): -439.059022
Enthalpy at 298.15 K (Hartree): -439.058078
Free energy at 298.15 K (Hartree): -439.100493
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -1738.964235962
Atomization energy at 298.15 K (kcal/mol): -1749.7511156721
Atomization enthalpy at 298.15 K (kcal/mol): -1759.827027685
Atomization free energy at 298.15 K (kcal/mol): -1616.643279083