Molecule SMILES: O=C1CC2(CCOC2)O1
Rotational constants A, B, C (GHz): 4.33045, 1.08699, 1.05406
Dipole moment mu (Debye): 3.364
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1159.4998
Zero-point vibrational energy (Hartree): 0.136646
Internal energy at 0 K (Hartree): -458.995975
Internal energy at 298.15 K (Hartree): -458.988295
Enthalpy at 298.15 K (Hartree): -458.987351
Free energy at 298.15 K (Hartree): -459.028984
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1706.4617797981
Atomization energy at 298.15 K (kcal/mol): -1716.75167238
Atomization enthalpy at 298.15 K (kcal/mol): -1726.234588388
Atomization free energy at 298.15 K (kcal/mol): -1590.77924063