Molecule SMILES: CCCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.1193, 0.97942, 0.82163
Dipole moment mu (Debye): 2.2033
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1454.0106
Zero-point vibrational energy (Hartree): 0.1702
Internal energy at 0 K (Hartree): -403.124865
Internal energy at 298.15 K (Hartree): -403.115833
Enthalpy at 298.15 K (Hartree): -403.114888
Free energy at 298.15 K (Hartree): -403.159368
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1911.403709162
Atomization energy at 298.15 K (kcal/mol): -1923.5114953171
Atomization enthalpy at 298.15 K (kcal/mol): -1934.772771831
Atomization free energy at 298.15 K (kcal/mol): -1776.806166207