Molecule SMILES: CCC1OCC2(C)CC12
Rotational constants A, B, C (GHz): 3.87162, 1.04615, 0.93837
Dipole moment mu (Debye): 1.4643
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1377.3776
Zero-point vibrational energy (Hartree): 0.205807
Internal energy at 0 K (Hartree): -388.29967
Internal energy at 298.15 K (Hartree): -388.290367
Enthalpy at 298.15 K (Hartree): -388.289422
Free energy at 298.15 K (Hartree): -388.333407
Heat capacity at 298.15 K (cal/mol K): 35.859
Atomization energy at 0 K (kcal/mol): -2169.356971337
Atomization energy at 298.15 K (kcal/mol): -2183.960988294
Atomization enthalpy at 298.15 K (kcal/mol): -2197.001252823
Atomization free energy at 298.15 K (kcal/mol): -2014.530420749