Molecule SMILES: CCC1(O)CC1OC=O
Rotational constants A, B, C (GHz): 2.68348, 0.96774, 0.85217
Dipole moment mu (Debye): 4.1488
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1422.2702
Zero-point vibrational energy (Hartree): 0.155674
Internal energy at 0 K (Hartree): -460.166844
Internal energy at 298.15 K (Hartree): -460.156733
Enthalpy at 298.15 K (Hartree): -460.155789
Free energy at 298.15 K (Hartree): -460.202965
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -1813.3409952051
Atomization energy at 298.15 K (kcal/mol): -1823.882518896
Atomization enthalpy at 298.15 K (kcal/mol): -1834.5514269141
Atomization free energy at 298.15 K (kcal/mol): -1686.240302273