Molecule SMILES: CC1CCCC2COC12
Rotational constants A, B, C (GHz): 2.12072, 1.81649, 1.12982
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1168.6505
Zero-point vibrational energy (Hartree): 0.208452
Internal energy at 0 K (Hartree): -388.296957
Internal energy at 298.15 K (Hartree): -388.28857
Enthalpy at 298.15 K (Hartree): -388.287626
Free energy at 298.15 K (Hartree): -388.329777
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -2167.6545394201
Atomization energy at 298.15 K (kcal/mol): -2182.8333546211
Atomization enthalpy at 298.15 K (kcal/mol): -2195.874246659
Atomization free energy at 298.15 K (kcal/mol): -2012.2525630791