Molecule SMILES: CCC1OC2C(C)CC12
Rotational constants A, B, C (GHz): 2.80877, 1.15619, 1.07563
Dipole moment mu (Debye): 1.5259
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1303.5187
Zero-point vibrational energy (Hartree): 0.205656
Internal energy at 0 K (Hartree): -388.269666
Internal energy at 298.15 K (Hartree): -388.260393
Enthalpy at 298.15 K (Hartree): -388.259449
Free energy at 298.15 K (Hartree): -388.30388
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2150.529191301
Atomization energy at 298.15 K (kcal/mol): -2165.1520335281
Atomization enthalpy at 298.15 K (kcal/mol): -2178.192925566
Atomization free energy at 298.15 K (kcal/mol): -1996.001962506