Molecule SMILES: COCCN1CCC1=O
Rotational constants A, B, C (GHz): 3.29855, 0.89781, 0.77882
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1516.389
Zero-point vibrational energy (Hartree): 0.170237
Internal energy at 0 K (Hartree): -440.296481
Internal energy at 298.15 K (Hartree): -440.286758
Enthalpy at 298.15 K (Hartree): -440.285814
Free energy at 298.15 K (Hartree): -440.332548
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1882.4184409431
Atomization energy at 298.15 K (kcal/mol): -1894.09199087
Atomization enthalpy at 298.15 K (kcal/mol): -1905.353894893
Atomization free energy at 298.15 K (kcal/mol): -1748.546298392