Molecule SMILES: COC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.73246, 1.1621, 0.85792
Dipole moment mu (Debye): 3.1879
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1351.126
Zero-point vibrational energy (Hartree): 0.17222
Internal energy at 0 K (Hartree): -440.32521
Internal energy at 298.15 K (Hartree): -440.316165
Enthalpy at 298.15 K (Hartree): -440.315221
Free energy at 298.15 K (Hartree): -440.359515
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1900.4461470041
Atomization energy at 298.15 K (kcal/mol): -1912.545148033
Atomization enthalpy at 298.15 K (kcal/mol): -1923.807052056
Atomization free energy at 298.15 K (kcal/mol): -1765.4683335951