Molecule SMILES: COC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.25727, 1.71717, 1.31109
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1039.288
Zero-point vibrational energy (Hartree): 0.148965
Internal energy at 0 K (Hartree): -439.103204
Internal energy at 298.15 K (Hartree): -439.094975
Enthalpy at 298.15 K (Hartree): -439.094031
Free energy at 298.15 K (Hartree): -439.136181
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1761.478003864
Atomization energy at 298.15 K (kcal/mol): -1772.311946749
Atomization enthalpy at 298.15 K (kcal/mol): -1782.387858762
Atomization free energy at 298.15 K (kcal/mol): -1639.037820275