Molecule SMILES: O=C1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.82105, 2.07966, 1.63815
Dipole moment mu (Debye): 3.498
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 788.2101
Zero-point vibrational energy (Hartree): 0.120693
Internal energy at 0 K (Hartree): -399.803886
Internal energy at 298.15 K (Hartree): -399.797424
Enthalpy at 298.15 K (Hartree): -399.79648
Free energy at 298.15 K (Hartree): -399.834559
Heat capacity at 298.15 K (cal/mol K): 24.711
Atomization energy at 0 K (kcal/mol): -1477.843935864
Atomization energy at 298.15 K (kcal/mol): -1487.120401411
Atomization enthalpy at 298.15 K (kcal/mol): -1495.417952918
Atomization free energy at 298.15 K (kcal/mol): -1376.456051716