Molecule SMILES: CCC(O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.52028, 0.98894, 0.98113
Dipole moment mu (Debye): 0.1453
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1359.5299
Zero-point vibrational energy (Hartree): 0.194042
Internal energy at 0 K (Hartree): -404.298865
Internal energy at 298.15 K (Hartree): -404.28948
Enthalpy at 298.15 K (Hartree): -404.288536
Free energy at 298.15 K (Hartree): -404.333234
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2020.247655248
Atomization energy at 298.15 K (kcal/mol): -2033.9110362141
Atomization enthalpy at 298.15 K (kcal/mol): -2046.358932247
Atomization free energy at 298.15 K (kcal/mol): -1872.195064315