Molecule SMILES: C1CC1CNC(=O)CO
Rotational constants A, B, C (GHz): 5.40649, 0.63271, 0.59025
Dipole moment mu (Debye): 4.5045
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1879.318
Zero-point vibrational energy (Hartree): 0.170325
Internal energy at 0 K (Hartree): -440.301121
Internal energy at 298.15 K (Hartree): -440.291234
Enthalpy at 298.15 K (Hartree): -440.29029
Free energy at 298.15 K (Hartree): -440.337782
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1885.3300827031
Atomization energy at 298.15 K (kcal/mol): -1896.900721154
Atomization enthalpy at 298.15 K (kcal/mol): -1908.162625177
Atomization free energy at 298.15 K (kcal/mol): -1751.830680498