Molecule SMILES: CCC(C)C1=COC=C1
Rotational constants A, B, C (GHz): 3.63794, 0.95141, 0.81078
Dipole moment mu (Debye): 0.879
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1468.4524
Zero-point vibrational energy (Hartree): 0.182726
Internal energy at 0 K (Hartree): -387.127047
Internal energy at 298.15 K (Hartree): -387.117812
Enthalpy at 298.15 K (Hartree): -387.116868
Free energy at 298.15 K (Hartree): -387.161629
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -2061.3771051441
Atomization energy at 298.15 K (kcal/mol): -2074.2466872251
Atomization enthalpy at 298.15 K (kcal/mol): -2086.101587253
Atomization free energy at 298.15 K (kcal/mol): -1920.4517614331