Molecule SMILES: CC1=C2CCCC2OC1
Rotational constants A, B, C (GHz): 2.62134, 1.55499, 1.05138
Dipole moment mu (Debye): 1.8336
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1190.5909
Zero-point vibrational energy (Hartree): 0.184168
Internal energy at 0 K (Hartree): -387.11389
Internal energy at 298.15 K (Hartree): -387.105489
Enthalpy at 298.15 K (Hartree): -387.104545
Free energy at 298.15 K (Hartree): -387.14696
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -2053.1209692311
Atomization energy at 298.15 K (kcal/mol): -2066.5138938181
Atomization enthalpy at 298.15 K (kcal/mol): -2078.368793846
Atomization free energy at 298.15 K (kcal/mol): -1911.2468319121