Molecule SMILES: CCCC1OC11CCC1
Rotational constants A, B, C (GHz): 4.39278, 0.74887, 0.70375
Dipole moment mu (Debye): 1.6482
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1734.6987
Zero-point vibrational energy (Hartree): 0.20469
Internal energy at 0 K (Hartree): -388.273557
Internal energy at 298.15 K (Hartree): -388.263798
Enthalpy at 298.15 K (Hartree): -388.262853
Free energy at 298.15 K (Hartree): -388.308843
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -2152.97082882
Atomization energy at 298.15 K (kcal/mol): -2167.2887016731
Atomization enthalpy at 298.15 K (kcal/mol): -2180.328966202
Atomization free energy at 298.15 K (kcal/mol): -1999.1162896731