Molecule SMILES: C1CN1CCC=O
Rotational constants A, B, C (GHz): 9.66576, 1.09427, 1.0592
Dipole moment mu (Debye): 2.5077
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1084.5762
Zero-point vibrational energy (Hartree): 0.135361
Internal energy at 0 K (Hartree): -325.749687
Internal energy at 298.15 K (Hartree): -325.742048
Enthalpy at 298.15 K (Hartree): -325.741104
Free energy at 298.15 K (Hartree): -325.782527
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1484.01485937
Atomization energy at 298.15 K (kcal/mol): -1493.441299568
Atomization enthalpy at 298.15 K (kcal/mol): -1502.332474589
Atomization free energy at 298.15 K (kcal/mol): -1379.99896753