Molecule SMILES: CC1CNCC(=O)C1O
Rotational constants A, B, C (GHz): 2.25696, 1.51991, 1.14292
Dipole moment mu (Debye): 1.4308
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1148.1792
Zero-point vibrational energy (Hartree): 0.171825
Internal energy at 0 K (Hartree): -440.301116
Internal energy at 298.15 K (Hartree): -440.292055
Enthalpy at 298.15 K (Hartree): -440.291111
Free energy at 298.15 K (Hartree): -440.334727
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1885.326945158
Atomization energy at 298.15 K (kcal/mol): -1897.4159060431
Atomization enthalpy at 298.15 K (kcal/mol): -1908.677810066
Atomization free energy at 298.15 K (kcal/mol): -1749.913640503