Molecule SMILES: CC12OCC1C(O)C2O
Rotational constants A, B, C (GHz): 2.33509, 1.73474, 1.3641
Dipole moment mu (Debye): 2.5821
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1024.1485
Zero-point vibrational energy (Hartree): 0.158311
Internal energy at 0 K (Hartree): -460.123383
Internal energy at 298.15 K (Hartree): -460.114682
Enthalpy at 298.15 K (Hartree): -460.113738
Free energy at 298.15 K (Hartree): -460.156532
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1786.0688265561
Atomization energy at 298.15 K (kcal/mol): -1797.495137937
Atomization enthalpy at 298.15 K (kcal/mol): -1808.164045955
Atomization free energy at 298.15 K (kcal/mol): -1657.1031768761