Molecule SMILES: CC1(CO)CNC(=O)O1
Rotational constants A, B, C (GHz): 2.60261, 1.32364, 1.14766
Dipole moment mu (Debye): 4.3857
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1134.1622
Zero-point vibrational energy (Hartree): 0.147989
Internal energy at 0 K (Hartree): -476.278963
Internal energy at 298.15 K (Hartree): -476.27022
Enthalpy at 298.15 K (Hartree): -476.269276
Free energy at 298.15 K (Hartree): -476.312314
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1735.092505432
Atomization energy at 298.15 K (kcal/mol): -1745.6032811821
Atomization enthalpy at 298.15 K (kcal/mol): -1755.679193195
Atomization free energy at 298.15 K (kcal/mol): -1612.6309865371