Molecule SMILES: CC1CC2OC(C)C12O
Rotational constants A, B, C (GHz): 1.90061, 1.59182, 1.48909
Dipole moment mu (Debye): 2.5093
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1098.2765
Zero-point vibrational energy (Hartree): 0.180532
Internal energy at 0 K (Hartree): -424.194941
Internal energy at 298.15 K (Hartree): -424.185395
Enthalpy at 298.15 K (Hartree): -424.184451
Free energy at 298.15 K (Hartree): -424.229208
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1967.305348427
Atomization energy at 298.15 K (kcal/mol): -1979.9791477001
Atomization enthalpy at 298.15 K (kcal/mol): -1991.8340477281
Atomization free energy at 298.15 K (kcal/mol): -1825.9263157091