Molecule SMILES: CCCC1OCC2CC12
Rotational constants A, B, C (GHz): 3.91115, 0.8969, 0.80884
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1533.9925
Zero-point vibrational energy (Hartree): 0.206681
Internal energy at 0 K (Hartree): -388.294412
Internal energy at 298.15 K (Hartree): -388.28533
Enthalpy at 298.15 K (Hartree): -388.284386
Free energy at 298.15 K (Hartree): -388.328637
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -2166.0575290151
Atomization energy at 298.15 K (kcal/mol): -2180.800225461
Atomization enthalpy at 298.15 K (kcal/mol): -2193.841117499
Atomization free energy at 298.15 K (kcal/mol): -2011.5372028191