Molecule SMILES: CC1CCNC(=O)C1O
Rotational constants A, B, C (GHz): 2.27166, 1.6099, 1.06011
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1166.5866
Zero-point vibrational energy (Hartree): 0.17276
Internal energy at 0 K (Hartree): -440.335701
Internal energy at 298.15 K (Hartree): -440.326828
Enthalpy at 298.15 K (Hartree): -440.325884
Free energy at 298.15 K (Hartree): -440.369355
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1907.029343923
Atomization energy at 298.15 K (kcal/mol): -1919.2362765
Atomization enthalpy at 298.15 K (kcal/mol): -1930.498180523
Atomization free energy at 298.15 K (kcal/mol): -1771.643022155