Molecule SMILES: OCC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.12362, 1.37357, 1.27548
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1094.0012
Zero-point vibrational energy (Hartree): 0.18504
Internal energy at 0 K (Hartree): -387.097185
Internal energy at 298.15 K (Hartree): -387.089302
Enthalpy at 298.15 K (Hartree): -387.088358
Free energy at 298.15 K (Hartree): -387.129207
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -2042.6384313861
Atomization energy at 298.15 K (kcal/mol): -2056.356405635
Atomization enthalpy at 298.15 K (kcal/mol): -2068.211305663
Atomization free energy at 298.15 K (kcal/mol): -1900.106664635