Molecule SMILES: CC1(O)CCCC1C=O
Rotational constants A, B, C (GHz): 2.18792, 1.4591, 1.10299
Dipole moment mu (Debye): 3.4988
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1189.0572
Zero-point vibrational energy (Hartree): 0.181334
Internal energy at 0 K (Hartree): -424.253824
Internal energy at 298.15 K (Hartree): -424.244418
Enthalpy at 298.15 K (Hartree): -424.243474
Free energy at 298.15 K (Hartree): -424.288311
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -2004.2549608741
Atomization energy at 298.15 K (kcal/mol): -2017.016611407
Atomization enthalpy at 298.15 K (kcal/mol): -2028.871511435
Atomization free energy at 298.15 K (kcal/mol): -1863.0139801361