Molecule SMILES: C1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 3.24369, 3.0494, 2.36028
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 668.1943
Zero-point vibrational energy (Hartree): 0.133576
Internal energy at 0 K (Hartree): -346.560562
Internal energy at 298.15 K (Hartree): -346.555256
Enthalpy at 298.15 K (Hartree): -346.554312
Free energy at 298.15 K (Hartree): -346.589503
Heat capacity at 298.15 K (cal/mol K): 23.092
Atomization energy at 0 K (kcal/mol): -1610.4359600551
Atomization energy at 298.15 K (kcal/mol): -1621.3276337681
Atomization enthalpy at 298.15 K (kcal/mol): -1630.21818128
Atomization free energy at 298.15 K (kcal/mol): -1501.839880024