Molecule SMILES: CCCCC1CC1OC
Rotational constants A, B, C (GHz): 4.06353, 0.58195, 0.55029
Dipole moment mu (Debye): 0.9865
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 2161.4053
Zero-point vibrational energy (Hartree): 0.226966
Internal energy at 0 K (Hartree): -389.474341
Internal energy at 298.15 K (Hartree): -389.463222
Enthalpy at 298.15 K (Hartree): -389.462278
Free energy at 298.15 K (Hartree): -389.511625
Heat capacity at 298.15 K (cal/mol K): 39.801
Atomization energy at 0 K (kcal/mol): -2278.621975962
Atomization energy at 298.15 K (kcal/mol): -2293.8635420631
Atomization enthalpy at 298.15 K (kcal/mol): -2308.090426111
Atomization free energy at 298.15 K (kcal/mol): -2112.6502380251