Molecule SMILES: CC(C)OC1(CCC1)C
Rotational constants A, B, C (GHz): 2.86049, 1.04979, 0.91051
Dipole moment mu (Debye): 0.9984
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1453.2126
Zero-point vibrational energy (Hartree): 0.226497
Internal energy at 0 K (Hartree): -389.489114
Internal energy at 298.15 K (Hartree): -389.478522
Enthalpy at 298.15 K (Hartree): -389.477578
Free energy at 298.15 K (Hartree): -389.524663
Heat capacity at 298.15 K (cal/mol K): 40.233
Atomization energy at 0 K (kcal/mol): -2287.892166419
Atomization energy at 298.15 K (kcal/mol): -2303.464429763
Atomization enthalpy at 298.15 K (kcal/mol): -2317.691313811
Atomization free energy at 298.15 K (kcal/mol): -2120.831700367