Molecule SMILES: C1CC2COCCC2=C1
Rotational constants A, B, C (GHz): 3.1182, 1.44056, 1.07559
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1161.9476
Zero-point vibrational energy (Hartree): 0.185932
Internal energy at 0 K (Hartree): -387.108463
Internal energy at 298.15 K (Hartree): -387.100666
Enthalpy at 298.15 K (Hartree): -387.099722
Free energy at 298.15 K (Hartree): -387.141426
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -2049.715477888
Atomization energy at 298.15 K (kcal/mol): -2063.487417911
Atomization enthalpy at 298.15 K (kcal/mol): -2075.342317939
Atomization free energy at 298.15 K (kcal/mol): -1907.7741971061