Molecule SMILES: COC1CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.31479, 0.96981, 0.82889
Dipole moment mu (Debye): 3.9439
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1373.0979
Zero-point vibrational energy (Hartree): 0.161085
Internal energy at 0 K (Hartree): -456.382455
Internal energy at 298.15 K (Hartree): -456.373342
Enthalpy at 298.15 K (Hartree): -456.372398
Free energy at 298.15 K (Hartree): -456.416858
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1787.763728365
Atomization energy at 298.15 K (kcal/mol): -1798.930878529
Atomization enthalpy at 298.15 K (kcal/mol): -1809.599786547
Atomization free energy at 298.15 K (kcal/mol): -1659.224784805