Molecule SMILES: CC1OC11CCC2CC12
Rotational constants A, B, C (GHz): 3.30696, 1.24134, 1.13513
Dipole moment mu (Debye): 1.6755
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1189.8218
Zero-point vibrational energy (Hartree): 0.183354
Internal energy at 0 K (Hartree): -387.082053
Internal energy at 298.15 K (Hartree): -387.073804
Enthalpy at 298.15 K (Hartree): -387.07286
Free energy at 298.15 K (Hartree): -387.114623
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -2033.142965198
Atomization energy at 298.15 K (kcal/mol): -2046.631271153
Atomization enthalpy at 298.15 K (kcal/mol): -2058.486171181
Atomization free energy at 298.15 K (kcal/mol): -1890.955073379