Molecule SMILES: OCC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 5.04824, 1.07612, 0.99605
Dipole moment mu (Debye): 1.5299
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1225.6223
Zero-point vibrational energy (Hartree): 0.160264
Internal energy at 0 K (Hartree): -385.826471
Internal energy at 298.15 K (Hartree): -385.818869
Enthalpy at 298.15 K (Hartree): -385.817925
Free energy at 298.15 K (Hartree): -385.858731
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1873.1055798741
Atomization energy at 298.15 K (kcal/mol): -1885.2227786641
Atomization enthalpy at 298.15 K (kcal/mol): -1895.891686682
Atomization free energy at 298.15 K (kcal/mol): -1744.094122037