Molecule SMILES: CCCC12CCC1OC2
Rotational constants A, B, C (GHz): 3.34221, 0.96519, 0.86362
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1466.5758
Zero-point vibrational energy (Hartree): 0.205674
Internal energy at 0 K (Hartree): -388.264997
Internal energy at 298.15 K (Hartree): -388.255674
Enthalpy at 298.15 K (Hartree): -388.254729
Free energy at 298.15 K (Hartree): -388.299599
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -2147.5993517801
Atomization energy at 298.15 K (kcal/mol): -2162.1908185571
Atomization enthalpy at 298.15 K (kcal/mol): -2175.231083086
Atomization free energy at 298.15 K (kcal/mol): -1993.3155964771