Molecule SMILES: C1C2OC3CCC3=CC12
Rotational constants A, B, C (GHz): 3.55838, 1.5152, 1.20037
Dipole moment mu (Debye): 1.0362
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1059.1097
Zero-point vibrational energy (Hartree): 0.161309
Internal energy at 0 K (Hartree): -385.861507
Internal energy at 298.15 K (Hartree): -385.854405
Enthalpy at 298.15 K (Hartree): -385.853461
Free energy at 298.15 K (Hartree): -385.892825
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1895.0909851981
Atomization energy at 298.15 K (kcal/mol): -1907.521938488
Atomization enthalpy at 298.15 K (kcal/mol): -1918.190846506
Atomization free energy at 298.15 K (kcal/mol): -1765.488413883