Molecule SMILES: CN1C2C(O)CC12CO
Rotational constants A, B, C (GHz): 2.98239, 1.18325, 1.03157
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1226.5308
Zero-point vibrational energy (Hartree): 0.169524
Internal energy at 0 K (Hartree): -440.224335
Internal energy at 298.15 K (Hartree): -440.214753
Enthalpy at 298.15 K (Hartree): -440.213809
Free energy at 298.15 K (Hartree): -440.258893
Heat capacity at 298.15 K (cal/mol K): 35.525
Atomization energy at 0 K (kcal/mol): -1837.146176629
Atomization energy at 298.15 K (kcal/mol): -1848.908205325
Atomization enthalpy at 298.15 K (kcal/mol): -1860.170109348
Atomization free energy at 298.15 K (kcal/mol): -1702.327122997