Molecule SMILES: OC1C2C3C2C2(CC2)C13
Rotational constants A, B, C (GHz): 2.73876, 1.79223, 1.36062
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 990.1125
Zero-point vibrational energy (Hartree): 0.160239
Internal energy at 0 K (Hartree): -385.819483
Internal energy at 298.15 K (Hartree): -385.812179
Enthalpy at 298.15 K (Hartree): -385.811235
Free energy at 298.15 K (Hartree): -385.850762
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1868.720546982
Atomization energy at 298.15 K (kcal/mol): -1881.024743454
Atomization enthalpy at 298.15 K (kcal/mol): -1891.693651472
Atomization free energy at 298.15 K (kcal/mol): -1739.093502816