Molecule SMILES: OCC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.41819, 1.43923, 1.03109
Dipole moment mu (Debye): 2.7165
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1181.307
Zero-point vibrational energy (Hartree): 0.159098
Internal energy at 0 K (Hartree): -423.008806
Internal energy at 298.15 K (Hartree): -423.000242
Enthalpy at 298.15 K (Hartree): -422.999298
Free energy at 298.15 K (Hartree): -423.042444
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1850.8465806261
Atomization energy at 298.15 K (kcal/mol): -1862.3594882491
Atomization enthalpy at 298.15 K (kcal/mol): -1873.028396267
Atomization free energy at 298.15 K (kcal/mol): -1722.443806519