Molecule SMILES: CCCC1OCCC1C
Rotational constants A, B, C (GHz): 3.03952, 0.91148, 0.77594
Dipole moment mu (Debye): 1.3069
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1617.9351
Zero-point vibrational energy (Hartree): 0.229194
Internal energy at 0 K (Hartree): -389.512241
Internal energy at 298.15 K (Hartree): -389.501869
Enthalpy at 298.15 K (Hartree): -389.500925
Free energy at 298.15 K (Hartree): -389.548743
Heat capacity at 298.15 K (cal/mol K): 37.897
Atomization energy at 0 K (kcal/mol): -2302.4045670621
Atomization energy at 298.15 K (kcal/mol): -2318.1148823861
Atomization enthalpy at 298.15 K (kcal/mol): -2332.341766434
Atomization free energy at 298.15 K (kcal/mol): -2135.942117087