Molecule SMILES: CCC1(C=O)C2CN1C2
Rotational constants A, B, C (GHz): 2.22403, 1.70485, 1.19007
Dipole moment mu (Debye): 2.0441
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1110.7804
Zero-point vibrational energy (Hartree): 0.170243
Internal energy at 0 K (Hartree): -403.068415
Internal energy at 298.15 K (Hartree): -403.059734
Enthalpy at 298.15 K (Hartree): -403.05879
Free energy at 298.15 K (Hartree): -403.102183
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1875.9808261121
Atomization energy at 298.15 K (kcal/mol): -1888.308867926
Atomization enthalpy at 298.15 K (kcal/mol): -1899.570771949
Atomization free energy at 298.15 K (kcal/mol): -1740.9220640421