Molecule SMILES: CCC1(C)OC1C1CC1
Rotational constants A, B, C (GHz): 3.02944, 0.93077, 0.85745
Dipole moment mu (Debye): 1.7475
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1516.4869
Zero-point vibrational energy (Hartree): 0.203781
Internal energy at 0 K (Hartree): -388.270599
Internal energy at 298.15 K (Hartree): -388.260408
Enthalpy at 298.15 K (Hartree): -388.259464
Free energy at 298.15 K (Hartree): -388.306256
Heat capacity at 298.15 K (cal/mol K): 37.863
Atomization energy at 0 K (kcal/mol): -2151.1146571981
Atomization energy at 298.15 K (kcal/mol): -2165.161446163
Atomization enthalpy at 298.15 K (kcal/mol): -2178.202338201
Atomization free energy at 298.15 K (kcal/mol): -1997.4929238901