Molecule SMILES: COCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.20248, 0.64139, 0.60461
Dipole moment mu (Debye): 3.6984
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1830.6375
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -460.181282
Internal energy at 298.15 K (Hartree): -460.171811
Enthalpy at 298.15 K (Hartree): -460.170867
Free energy at 298.15 K (Hartree): -460.21693
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1822.4009701471
Atomization energy at 298.15 K (kcal/mol): -1833.344099598
Atomization enthalpy at 298.15 K (kcal/mol): -1844.013007616
Atomization free energy at 298.15 K (kcal/mol): -1695.003465458