Molecule SMILES: CC1CNC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.26511, 1.63796, 1.20875
Dipole moment mu (Debye): 3.5833
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1105.6986
Zero-point vibrational energy (Hartree): 0.170831
Internal energy at 0 K (Hartree): -440.342344
Internal energy at 298.15 K (Hartree): -440.333062
Enthalpy at 298.15 K (Hartree): -440.332118
Free energy at 298.15 K (Hartree): -440.37571
Heat capacity at 298.15 K (cal/mol K): 35.611
Atomization energy at 0 K (kcal/mol): -1911.1978862101
Atomization energy at 298.15 K (kcal/mol): -1923.148167606
Atomization enthalpy at 298.15 K (kcal/mol): -1934.410071629
Atomization free energy at 298.15 K (kcal/mol): -1775.63084185