Molecule SMILES: C1C2C3OCC=CC2C13
Rotational constants A, B, C (GHz): 3.20549, 1.75172, 1.35218
Dipole moment mu (Debye): 1.169
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 979.5193
Zero-point vibrational energy (Hartree): 0.162509
Internal energy at 0 K (Hartree): -385.832731
Internal energy at 298.15 K (Hartree): -385.826061
Enthalpy at 298.15 K (Hartree): -385.825117
Free energy at 298.15 K (Hartree): -385.86349
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1877.0337862141
Atomization energy at 298.15 K (kcal/mol): -1889.735823392
Atomization enthalpy at 298.15 K (kcal/mol): -1900.40473141
Atomization free energy at 298.15 K (kcal/mol): -1747.080437368