Molecule SMILES: CC1CC(O)COC1=O
Rotational constants A, B, C (GHz): 2.73993, 1.2973, 0.92601
Dipole moment mu (Debye): 3.6459
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1247.5028
Zero-point vibrational energy (Hartree): 0.159316
Internal energy at 0 K (Hartree): -460.206314
Internal energy at 298.15 K (Hartree): -460.197392
Enthalpy at 298.15 K (Hartree): -460.196448
Free energy at 298.15 K (Hartree): -460.240091
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1838.1087754351
Atomization energy at 298.15 K (kcal/mol): -1849.396407327
Atomization enthalpy at 298.15 K (kcal/mol): -1860.065315345
Atomization free energy at 298.15 K (kcal/mol): -1709.537201407