Molecule SMILES: CCCC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.02725, 0.99354, 0.87383
Dipole moment mu (Debye): 1.5311
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1457.0348
Zero-point vibrational energy (Hartree): 0.205522
Internal energy at 0 K (Hartree): -388.265307
Internal energy at 298.15 K (Hartree): -388.25564
Enthalpy at 298.15 K (Hartree): -388.254696
Free energy at 298.15 K (Hartree): -388.299997
Heat capacity at 298.15 K (cal/mol K): 36.632
Atomization energy at 0 K (kcal/mol): -2147.7938795701
Atomization energy at 298.15 K (kcal/mol): -2162.1694832511
Atomization enthalpy at 298.15 K (kcal/mol): -2175.210375289
Atomization free energy at 298.15 K (kcal/mol): -1993.5653450591