Molecule SMILES: CC1(C)OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.18663, 1.50128, 1.33748
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1060.9349
Zero-point vibrational energy (Hartree): 0.18211
Internal energy at 0 K (Hartree): -387.037703
Internal energy at 298.15 K (Hartree): -387.029496
Enthalpy at 298.15 K (Hartree): -387.028552
Free energy at 298.15 K (Hartree): -387.069757
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -2005.3129410481
Atomization energy at 298.15 K (kcal/mol): -2018.827602381
Atomization enthalpy at 298.15 K (kcal/mol): -2030.682502409
Atomization free energy at 298.15 K (kcal/mol): -1862.801254585