Molecule SMILES: OCC1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 3.89769, 1.21523, 1.12406
Dipole moment mu (Debye): 2.1966
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1135.8015
Zero-point vibrational energy (Hartree): 0.159597
Internal energy at 0 K (Hartree): -385.777796
Internal energy at 298.15 K (Hartree): -385.77013
Enthalpy at 298.15 K (Hartree): -385.769185
Free energy at 298.15 K (Hartree): -385.809932
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1842.5615792991
Atomization energy at 298.15 K (kcal/mol): -1854.638617513
Atomization enthalpy at 298.15 K (kcal/mol): -1865.306898022
Atomization free energy at 298.15 K (kcal/mol): -1713.4723103461