Molecule SMILES: O=C1NCC11COCO1
Rotational constants A, B, C (GHz): 3.18514, 1.34702, 1.2187
Dipole moment mu (Debye): 3.0311
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1046.5719
Zero-point vibrational energy (Hartree): 0.12532
Internal energy at 0 K (Hartree): -475.033013
Internal energy at 298.15 K (Hartree): -475.025185
Enthalpy at 298.15 K (Hartree): -475.024241
Free energy at 298.15 K (Hartree): -475.066105
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1581.099286796
Atomization energy at 298.15 K (kcal/mol): -1590.4071277931
Atomization enthalpy at 298.15 K (kcal/mol): -1599.297047796
Atomization free energy at 298.15 K (kcal/mol): -1471.846204842