Molecule SMILES: C1OC2C=CC=CCC12
Rotational constants A, B, C (GHz): 2.46179, 1.86937, 1.41801
Dipole moment mu (Debye): 1.8152
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 987.2623
Zero-point vibrational energy (Hartree): 0.161934
Internal energy at 0 K (Hartree): -385.877652
Internal energy at 298.15 K (Hartree): -385.870287
Enthalpy at 298.15 K (Hartree): -385.869342
Free energy at 298.15 K (Hartree): -385.909462
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1905.2221180031
Atomization energy at 298.15 K (kcal/mol): -1917.488036426
Atomization enthalpy at 298.15 K (kcal/mol): -1928.156316935
Atomization free energy at 298.15 K (kcal/mol): -1775.928281116