Molecule SMILES: OC1C(O)C2(CN2)C1O
Rotational constants A, B, C (GHz): 2.19782, 1.82418, 1.25769
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1026.2533
Zero-point vibrational energy (Hartree): 0.148586
Internal energy at 0 K (Hartree): -476.176788
Internal energy at 298.15 K (Hartree): -476.168755
Enthalpy at 298.15 K (Hartree): -476.167811
Free energy at 298.15 K (Hartree): -476.209266
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1670.9767733571
Atomization energy at 298.15 K (kcal/mol): -1681.933080497
Atomization enthalpy at 298.15 K (kcal/mol): -1692.00899251
Atomization free energy at 298.15 K (kcal/mol): -1547.967439105