Molecule SMILES: CC12C3CC1C1OC3C21
Rotational constants A, B, C (GHz): 3.07677, 1.8759, 1.71042
Dipole moment mu (Debye): 1.7881
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 894.7942
Zero-point vibrational energy (Hartree): 0.161081
Internal energy at 0 K (Hartree): -385.821215
Internal energy at 298.15 K (Hartree): -385.814635
Enthalpy at 298.15 K (Hartree): -385.813691
Free energy at 298.15 K (Hartree): -385.851669
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1869.8073925701
Atomization energy at 298.15 K (kcal/mol): -1882.5659055581
Atomization enthalpy at 298.15 K (kcal/mol): -1893.234813576
Atomization free energy at 298.15 K (kcal/mol): -1739.6626534791