Molecule SMILES: CC1CC2(O)CCCC12
Rotational constants A, B, C (GHz): 2.17644, 1.6683, 1.23604
Dipole moment mu (Debye): 1.2025
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1142.8284
Zero-point vibrational energy (Hartree): 0.206817
Internal energy at 0 K (Hartree): -388.30249
Internal energy at 298.15 K (Hartree): -388.293705
Enthalpy at 298.15 K (Hartree): -388.292761
Free energy at 298.15 K (Hartree): -388.335399
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -2171.126546717
Atomization energy at 298.15 K (kcal/mol): -2186.055613336
Atomization enthalpy at 298.15 K (kcal/mol): -2199.096505374
Atomization free energy at 298.15 K (kcal/mol): -2015.780418677