Molecule SMILES: CC1(CCCCO1)C
Rotational constants A, B, C (GHz): 3.07483, 1.76597, 1.55728
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 972.7054
Zero-point vibrational energy (Hartree): 0.201118
Internal energy at 0 K (Hartree): -350.22997
Internal energy at 298.15 K (Hartree): -350.221674
Enthalpy at 298.15 K (Hartree): -350.22073
Free energy at 298.15 K (Hartree): -350.261781
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -2029.467644985
Atomization energy at 298.15 K (kcal/mol): -2043.8143832521
Atomization enthalpy at 298.15 K (kcal/mol): -2056.262906794
Atomization free energy at 298.15 K (kcal/mol): -1882.559630468