Molecule SMILES: C1C2CCC3=C2C1OC3
Rotational constants A, B, C (GHz): 2.91929, 1.96188, 1.36001
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 961.4967
Zero-point vibrational energy (Hartree): 0.16221
Internal energy at 0 K (Hartree): -385.849433
Internal energy at 298.15 K (Hartree): -385.842576
Enthalpy at 298.15 K (Hartree): -385.841632
Free energy at 298.15 K (Hartree): -385.880618
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1887.514441532
Atomization energy at 298.15 K (kcal/mol): -1900.0991345271
Atomization enthalpy at 298.15 K (kcal/mol): -1910.768042545
Atomization free energy at 298.15 K (kcal/mol): -1757.8284115201