Molecule SMILES: CCCC1CC2OC12C
Rotational constants A, B, C (GHz): 3.17935, 0.89528, 0.80903
Dipole moment mu (Debye): 1.7964
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1563.7973
Zero-point vibrational energy (Hartree): 0.204162
Internal energy at 0 K (Hartree): -388.269999
Internal energy at 298.15 K (Hartree): -388.260139
Enthalpy at 298.15 K (Hartree): -388.259195
Free energy at 298.15 K (Hartree): -388.304948
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -2150.738151798
Atomization energy at 298.15 K (kcal/mol): -2164.9926462421
Atomization enthalpy at 298.15 K (kcal/mol): -2178.03353828
Atomization free energy at 298.15 K (kcal/mol): -1996.6721421181