Molecule SMILES: O=C1NCC11C2CC1O2
Rotational constants A, B, C (GHz): 3.19131, 1.59833, 1.21122
Dipole moment mu (Debye): 2.2261
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 995.7913
Zero-point vibrational energy (Hartree): 0.124875
Internal energy at 0 K (Hartree): -437.826996
Internal energy at 298.15 K (Hartree): -437.819717
Enthalpy at 298.15 K (Hartree): -437.818773
Free energy at 298.15 K (Hartree): -437.858847
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1588.4976179061
Atomization energy at 298.15 K (kcal/mol): -1598.1505888531
Atomization enthalpy at 298.15 K (kcal/mol): -1607.040508856
Atomization free energy at 298.15 K (kcal/mol): -1478.721820955