Molecule SMILES: CC1(C)C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.1319, 1.39729, 1.33101
Dipole moment mu (Debye): 1.3212
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1089.672
Zero-point vibrational energy (Hartree): 0.182883
Internal energy at 0 K (Hartree): -387.054408
Internal energy at 298.15 K (Hartree): -387.046234
Enthalpy at 298.15 K (Hartree): -387.04529
Free energy at 298.15 K (Hartree): -387.086436
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -2015.7954788931
Atomization energy at 298.15 K (kcal/mol): -2029.3308480231
Atomization enthalpy at 298.15 K (kcal/mol): -2041.185748051
Atomization free energy at 298.15 K (kcal/mol): -1873.267477196