Molecule SMILES: COC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.03476, 1.61917, 1.28394
Dipole moment mu (Debye): 4.2172
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 938.0259
Zero-point vibrational energy (Hartree): 0.119702
Internal energy at 0 K (Hartree): -436.983306
Internal energy at 298.15 K (Hartree): -436.975696
Enthalpy at 298.15 K (Hartree): -436.974752
Free energy at 298.15 K (Hartree): -437.015739
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1453.7557478811
Atomization energy at 298.15 K (kcal/mol): -1462.311205587
Atomization enthalpy at 298.15 K (kcal/mol): -1470.608757094
Atomization free energy at 298.15 K (kcal/mol): -1353.216255901