Molecule SMILES: CCC1(CC)OCC1C
Rotational constants A, B, C (GHz): 1.8042, 1.36938, 1.16698
Dipole moment mu (Debye): 1.6504
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1317.0023
Zero-point vibrational energy (Hartree): 0.227361
Internal energy at 0 K (Hartree): -389.49021
Internal energy at 298.15 K (Hartree): -389.479497
Enthalpy at 298.15 K (Hartree): -389.478552
Free energy at 298.15 K (Hartree): -389.525785
Heat capacity at 298.15 K (cal/mol K): 39.929
Atomization energy at 0 K (kcal/mol): -2288.579916283
Atomization energy at 298.15 K (kcal/mol): -2304.0762510381
Atomization enthalpy at 298.15 K (kcal/mol): -2318.302507577
Atomization free energy at 298.15 K (kcal/mol): -2121.535765465