Molecule SMILES: CC1(C)OC2CC3C2C13
Rotational constants A, B, C (GHz): 2.93725, 1.58825, 1.54293
Dipole moment mu (Debye): 1.4595
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1006.6955
Zero-point vibrational energy (Hartree): 0.183071
Internal energy at 0 K (Hartree): -387.073368
Internal energy at 298.15 K (Hartree): -387.065453
Enthalpy at 298.15 K (Hartree): -387.064509
Free energy at 298.15 K (Hartree): -387.105094
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -2027.6930495331
Atomization energy at 298.15 K (kcal/mol): -2041.390943494
Atomization enthalpy at 298.15 K (kcal/mol): -2053.245843522
Atomization free energy at 298.15 K (kcal/mol): -1884.975540118