Molecule SMILES: COC1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.23972, 1.0265, 0.86231
Dipole moment mu (Debye): 3.1857
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1314.653
Zero-point vibrational energy (Hartree): 0.148226
Internal energy at 0 K (Hartree): -476.248509
Internal energy at 298.15 K (Hartree): -476.239754
Enthalpy at 298.15 K (Hartree): -476.23881
Free energy at 298.15 K (Hartree): -476.282346
Heat capacity at 298.15 K (cal/mol K): 31.701
Atomization energy at 0 K (kcal/mol): -1715.9823463461
Atomization energy at 298.15 K (kcal/mol): -1726.485591988
Atomization enthalpy at 298.15 K (kcal/mol): -1736.561504001
Atomization free energy at 298.15 K (kcal/mol): -1593.825796825