Molecule SMILES: CC1(C)OC11CC2CC12
Rotational constants A, B, C (GHz): 3.02975, 1.31361, 1.16509
Dipole moment mu (Debye): 1.6465
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1172.4633
Zero-point vibrational energy (Hartree): 0.180667
Internal energy at 0 K (Hartree): -387.054608
Internal energy at 298.15 K (Hartree): -387.045649
Enthalpy at 298.15 K (Hartree): -387.044705
Free energy at 298.15 K (Hartree): -387.087775
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -2015.920980693
Atomization energy at 298.15 K (kcal/mol): -2028.9637552581
Atomization enthalpy at 298.15 K (kcal/mol): -2040.818655286
Atomization free energy at 298.15 K (kcal/mol): -1874.107711747