Molecule SMILES: C1OC2C3C4CC12CC34
Rotational constants A, B, C (GHz): 3.27079, 1.83866, 1.72252
Dipole moment mu (Debye): 1.947
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 877.6401
Zero-point vibrational energy (Hartree): 0.163506
Internal energy at 0 K (Hartree): -385.843213
Internal energy at 298.15 K (Hartree): -385.837217
Enthalpy at 298.15 K (Hartree): -385.836273
Free energy at 298.15 K (Hartree): -385.87309
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1883.611335552
Atomization energy at 298.15 K (kcal/mol): -1896.7363137961
Atomization enthalpy at 298.15 K (kcal/mol): -1907.405221814
Atomization free energy at 298.15 K (kcal/mol): -1753.104523768