Molecule SMILES: O=C1CC(CC2CO2)N1
Rotational constants A, B, C (GHz): 4.04696, 0.91106, 0.80997
Dipole moment mu (Debye): 5.1037
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1404.1667
Zero-point vibrational energy (Hartree): 0.147489
Internal energy at 0 K (Hartree): -439.08463
Internal energy at 298.15 K (Hartree): -439.076143
Enthalpy at 298.15 K (Hartree): -439.075198
Free energy at 298.15 K (Hartree): -439.118724
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1749.8226516981
Atomization energy at 298.15 K (kcal/mol): -1760.494697261
Atomization enthalpy at 298.15 K (kcal/mol): -1770.569981765
Atomization free energy at 298.15 K (kcal/mol): -1628.083395662