Molecule SMILES: CC1OCCC2(O)CC12
Rotational constants A, B, C (GHz): 2.59429, 1.4948, 1.11054
Dipole moment mu (Debye): 1.0365
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1158.3198
Zero-point vibrational energy (Hartree): 0.18283
Internal energy at 0 K (Hartree): -424.222259
Internal energy at 298.15 K (Hartree): -424.213601
Enthalpy at 298.15 K (Hartree): -424.212657
Free energy at 298.15 K (Hartree): -424.255049
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1984.4476392891
Atomization energy at 298.15 K (kcal/mol): -1997.6786665541
Atomization enthalpy at 298.15 K (kcal/mol): -2009.533566582
Atomization free energy at 298.15 K (kcal/mol): -1842.1417757781