Molecule SMILES: CN1CC1C(=O)CCO
Rotational constants A, B, C (GHz): 4.17611, 0.73671, 0.70862
Dipole moment mu (Debye): 0.6668
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1656.5051
Zero-point vibrational energy (Hartree): 0.168488
Internal energy at 0 K (Hartree): -440.262389
Internal energy at 298.15 K (Hartree): -440.2522
Enthalpy at 298.15 K (Hartree): -440.251256
Free energy at 298.15 K (Hartree): -440.298506
Heat capacity at 298.15 K (cal/mol K): 36.026
Atomization energy at 0 K (kcal/mol): -1861.025404115
Atomization energy at 298.15 K (kcal/mol): -1872.4065348481
Atomization enthalpy at 298.15 K (kcal/mol): -1883.668438871
Atomization free energy at 298.15 K (kcal/mol): -1727.184637014