Molecule SMILES: C1OC11C2CC3C2CC13
Rotational constants A, B, C (GHz): 3.06837, 1.85757, 1.51494
Dipole moment mu (Debye): 1.8245
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 927.0487
Zero-point vibrational energy (Hartree): 0.161848
Internal energy at 0 K (Hartree): -385.832857
Internal energy at 298.15 K (Hartree): -385.826403
Enthalpy at 298.15 K (Hartree): -385.825459
Free energy at 298.15 K (Hartree): -385.863311
Heat capacity at 298.15 K (cal/mol K): 27.713
Atomization energy at 0 K (kcal/mol): -1877.112852348
Atomization energy at 298.15 K (kcal/mol): -1889.9504314701
Atomization enthalpy at 298.15 K (kcal/mol): -1900.619339488
Atomization free energy at 298.15 K (kcal/mol): -1746.968113257