Molecule SMILES: COC1CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.43656, 1.51375, 1.1153
Dipole moment mu (Debye): 3.412
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1121.6127
Zero-point vibrational energy (Hartree): 0.147944
Internal energy at 0 K (Hartree): -476.250035
Internal energy at 298.15 K (Hartree): -476.241197
Enthalpy at 298.15 K (Hartree): -476.240253
Free energy at 298.15 K (Hartree): -476.283603
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1716.9399250801
Atomization energy at 298.15 K (kcal/mol): -1727.391087475
Atomization enthalpy at 298.15 K (kcal/mol): -1737.466999488
Atomization free energy at 298.15 K (kcal/mol): -1594.614575638