Molecule SMILES: CCCC1CC1OCC
Rotational constants A, B, C (GHz): 2.84165, 0.7031, 0.60865
Dipole moment mu (Debye): 0.945
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1984.7819
Zero-point vibrational energy (Hartree): 0.226892
Internal energy at 0 K (Hartree): -389.479663
Internal energy at 298.15 K (Hartree): -389.46857
Enthalpy at 298.15 K (Hartree): -389.467626
Free energy at 298.15 K (Hartree): -389.516969
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2281.9615788601
Atomization energy at 298.15 K (kcal/mol): -2297.2194601951
Atomization enthalpy at 298.15 K (kcal/mol): -2311.446344243
Atomization free energy at 298.15 K (kcal/mol): -2116.0036461211