Molecule SMILES: CC1C=CCCC1(C)O
Rotational constants A, B, C (GHz): 2.06663, 1.69623, 1.25674
Dipole moment mu (Debye): 1.3956
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1148.5333
Zero-point vibrational energy (Hartree): 0.205803
Internal energy at 0 K (Hartree): -388.315576
Internal energy at 298.15 K (Hartree): -388.306266
Enthalpy at 298.15 K (Hartree): -388.305322
Free energy at 298.15 K (Hartree): -388.348579
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -2179.3381294911
Atomization energy at 298.15 K (kcal/mol): -2193.9377538851
Atomization enthalpy at 298.15 K (kcal/mol): -2206.978645923
Atomization free energy at 298.15 K (kcal/mol): -2024.050987297