Molecule SMILES: CCC1=CC(O)C(C)C1
Rotational constants A, B, C (GHz): 3.03662, 1.00184, 0.83202
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1491.5294
Zero-point vibrational energy (Hartree): 0.205428
Internal energy at 0 K (Hartree): -388.315108
Internal energy at 298.15 K (Hartree): -388.305074
Enthalpy at 298.15 K (Hartree): -388.30413
Free energy at 298.15 K (Hartree): -388.350185
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -2179.0444552791
Atomization energy at 298.15 K (kcal/mol): -2193.1897631571
Atomization enthalpy at 298.15 K (kcal/mol): -2206.230655195
Atomization free energy at 298.15 K (kcal/mol): -2025.0587667511