Molecule SMILES: CC1CNC(=O)C1CO
Rotational constants A, B, C (GHz): 2.32405, 1.48616, 1.0352
Dipole moment mu (Debye): 4.9931
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1192.0724
Zero-point vibrational energy (Hartree): 0.17281
Internal energy at 0 K (Hartree): -440.336159
Internal energy at 298.15 K (Hartree): -440.327356
Enthalpy at 298.15 K (Hartree): -440.326412
Free energy at 298.15 K (Hartree): -440.369551
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1907.3167430451
Atomization energy at 298.15 K (kcal/mol): -1919.567601252
Atomization enthalpy at 298.15 K (kcal/mol): -1930.829505275
Atomization free energy at 298.15 K (kcal/mol): -1771.766013919