Molecule SMILES: CCC1=CC=CCOC1
Rotational constants A, B, C (GHz): 3.16874, 1.11425, 0.89954
Dipole moment mu (Debye): 1.0322
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1366.3763
Zero-point vibrational energy (Hartree): 0.183404
Internal energy at 0 K (Hartree): -387.096789
Internal energy at 298.15 K (Hartree): -387.087902
Enthalpy at 298.15 K (Hartree): -387.086958
Free energy at 298.15 K (Hartree): -387.130615
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -2042.3899378221
Atomization energy at 298.15 K (kcal/mol): -2055.4778930351
Atomization enthalpy at 298.15 K (kcal/mol): -2067.332793063
Atomization free energy at 298.15 K (kcal/mol): -1900.9901973071