Molecule SMILES: CC1C2OC(C)(C)C12
Rotational constants A, B, C (GHz): 3.50728, 1.82274, 1.53572
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 934.062
Zero-point vibrational energy (Hartree): 0.175435
Internal energy at 0 K (Hartree): -348.973387
Internal energy at 298.15 K (Hartree): -348.964993
Enthalpy at 298.15 K (Hartree): -348.964049
Free energy at 298.15 K (Hartree): -349.005372
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1868.802123152
Atomization energy at 298.15 K (kcal/mol): -1881.310260049
Atomization enthalpy at 298.15 K (kcal/mol): -1892.572791581
Atomization free energy at 298.15 K (kcal/mol): -1735.3742569731