Molecule SMILES: O=C1OCC11CCCO1
Rotational constants A, B, C (GHz): 3.13898, 1.31999, 1.21546
Dipole moment mu (Debye): 4.6363
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1077.8348
Zero-point vibrational energy (Hartree): 0.137151
Internal energy at 0 K (Hartree): -458.992576
Internal energy at 298.15 K (Hartree): -458.984848
Enthalpy at 298.15 K (Hartree): -458.983904
Free energy at 298.15 K (Hartree): -459.02574
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1704.3288767071
Atomization energy at 298.15 K (kcal/mol): -1714.5886488571
Atomization enthalpy at 298.15 K (kcal/mol): -1724.071564865
Atomization free energy at 298.15 K (kcal/mol): -1588.743601434