Molecule SMILES: CCC1OC11CCCC1
Rotational constants A, B, C (GHz): 4.13247, 0.91592, 0.83596
Dipole moment mu (Debye): 1.6977
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1501.3771
Zero-point vibrational energy (Hartree): 0.206101
Internal energy at 0 K (Hartree): -388.301372
Internal energy at 298.15 K (Hartree): -388.292049
Enthalpy at 298.15 K (Hartree): -388.291105
Free energy at 298.15 K (Hartree): -388.336073
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -2170.4249916551
Atomization energy at 298.15 K (kcal/mol): -2185.016458432
Atomization enthalpy at 298.15 K (kcal/mol): -2198.05735047
Atomization free energy at 298.15 K (kcal/mol): -2016.203359743