Molecule SMILES: O=C1CNC11C2CC1O2
Rotational constants A, B, C (GHz): 3.14229, 1.61343, 1.21963
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 996.8698
Zero-point vibrational energy (Hartree): 0.123948
Internal energy at 0 K (Hartree): -437.797131
Internal energy at 298.15 K (Hartree): -437.789919
Enthalpy at 298.15 K (Hartree): -437.788975
Free energy at 298.15 K (Hartree): -437.828867
Heat capacity at 298.15 K (cal/mol K): 28.151
Atomization energy at 0 K (kcal/mol): -1569.757061621
Atomization energy at 298.15 K (kcal/mol): -1579.4520756711
Atomization enthalpy at 298.15 K (kcal/mol): -1588.341995674
Atomization free energy at 298.15 K (kcal/mol): -1459.909101135