Molecule SMILES: CCCC1CC(O)C1C
Rotational constants A, B, C (GHz): 3.43868, 0.77017, 0.69715
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1749.7522
Zero-point vibrational energy (Hartree): 0.227734
Internal energy at 0 K (Hartree): -389.489405
Internal energy at 298.15 K (Hartree): -389.478627
Enthalpy at 298.15 K (Hartree): -389.477683
Free energy at 298.15 K (Hartree): -389.525389
Heat capacity at 298.15 K (cal/mol K): 40.013
Atomization energy at 0 K (kcal/mol): -2288.074771538
Atomization energy at 298.15 K (kcal/mol): -2303.5303182081
Atomization enthalpy at 298.15 K (kcal/mol): -2317.757202256
Atomization free energy at 298.15 K (kcal/mol): -2121.2872719011