Molecule SMILES: C1C2OC3CCC=C1C23
Rotational constants A, B, C (GHz): 2.91722, 1.98067, 1.43506
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 941.148
Zero-point vibrational energy (Hartree): 0.162055
Internal energy at 0 K (Hartree): -385.854089
Internal energy at 298.15 K (Hartree): -385.847435
Enthalpy at 298.15 K (Hartree): -385.846491
Free energy at 298.15 K (Hartree): -385.884749
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1890.436123436
Atomization energy at 298.15 K (kcal/mol): -1903.148200758
Atomization enthalpy at 298.15 K (kcal/mol): -1913.817108776
Atomization free energy at 298.15 K (kcal/mol): -1760.420651199