Molecule SMILES: OC1C2(O)CCCC12O
Rotational constants A, B, C (GHz): 1.8852, 1.65374, 1.574
Dipole moment mu (Debye): 2.4046
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1031.4452
Zero-point vibrational energy (Hartree): 0.158126
Internal energy at 0 K (Hartree): -460.144252
Internal energy at 298.15 K (Hartree): -460.135139
Enthalpy at 298.15 K (Hartree): -460.134195
Free energy at 298.15 K (Hartree): -460.177197
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1799.1643118771
Atomization energy at 298.15 K (kcal/mol): -1810.33208955
Atomization enthalpy at 298.15 K (kcal/mol): -1821.000997568
Atomization free energy at 298.15 K (kcal/mol): -1670.070650361