Molecule SMILES: CCCC1CCC1OC
Rotational constants A, B, C (GHz): 2.80981, 0.84224, 0.70079
Dipole moment mu (Debye): 1.0024
Isotropic polarizability alpha (Bohr^3): 90.52
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1750.1595
Zero-point vibrational energy (Hartree): 0.227673
Internal energy at 0 K (Hartree): -389.478723
Internal energy at 298.15 K (Hartree): -389.468001
Enthalpy at 298.15 K (Hartree): -389.467057
Free energy at 298.15 K (Hartree): -389.515166
Heat capacity at 298.15 K (cal/mol K): 38.855
Atomization energy at 0 K (kcal/mol): -2281.3717204001
Atomization energy at 298.15 K (kcal/mol): -2296.8624075741
Atomization enthalpy at 298.15 K (kcal/mol): -2311.089291622
Atomization free energy at 298.15 K (kcal/mol): -2114.8722473941