Molecule SMILES: CCCC(O)C1CCC1
Rotational constants A, B, C (GHz): 3.45904, 0.74521, 0.64566
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1845.1077
Zero-point vibrational energy (Hartree): 0.228029
Internal energy at 0 K (Hartree): -389.488418
Internal energy at 298.15 K (Hartree): -389.477719
Enthalpy at 298.15 K (Hartree): -389.476775
Free energy at 298.15 K (Hartree): -389.524816
Heat capacity at 298.15 K (cal/mol K): 39.319
Atomization energy at 0 K (kcal/mol): -2287.4554201551
Atomization energy at 298.15 K (kcal/mol): -2302.960540036
Atomization enthalpy at 298.15 K (kcal/mol): -2317.187424084
Atomization free energy at 298.15 K (kcal/mol): -2120.927709244