Molecule SMILES: OC1CC11CCOC1=O
Rotational constants A, B, C (GHz): 2.57483, 1.52742, 1.14199
Dipole moment mu (Debye): 4.1136
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1079.4293
Zero-point vibrational energy (Hartree): 0.136434
Internal energy at 0 K (Hartree): -458.993052
Internal energy at 298.15 K (Hartree): -458.984902
Enthalpy at 298.15 K (Hartree): -458.983958
Free energy at 298.15 K (Hartree): -459.025951
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1704.6275709911
Atomization energy at 298.15 K (kcal/mol): -1714.6225343431
Atomization enthalpy at 298.15 K (kcal/mol): -1724.105450351
Atomization free energy at 298.15 K (kcal/mol): -1588.876005833