Molecule SMILES: OCCC1C2CCCC12
Rotational constants A, B, C (GHz): 2.96441, 0.93997, 0.90379
Dipole moment mu (Debye): 1.3342
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1442.7382
Zero-point vibrational energy (Hartree): 0.207589
Internal energy at 0 K (Hartree): -388.28577
Internal energy at 298.15 K (Hartree): -388.276494
Enthalpy at 298.15 K (Hartree): -388.27555
Free energy at 298.15 K (Hartree): -388.320572
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2160.6345962371
Atomization energy at 298.15 K (kcal/mol): -2175.2555559371
Atomization enthalpy at 298.15 K (kcal/mol): -2188.296447975
Atomization free energy at 298.15 K (kcal/mol): -2006.476342734