Molecule SMILES: CC1C2OC3CCC2C13
Rotational constants A, B, C (GHz): 3.55848, 1.54459, 1.43308
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1013.4075
Zero-point vibrational energy (Hartree): 0.185847
Internal energy at 0 K (Hartree): -387.089858
Internal energy at 298.15 K (Hartree): -387.082723
Enthalpy at 298.15 K (Hartree): -387.081779
Free energy at 298.15 K (Hartree): -387.120974
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -2038.040672943
Atomization energy at 298.15 K (kcal/mol): -2052.228023924
Atomization enthalpy at 298.15 K (kcal/mol): -2064.082923952
Atomization free energy at 298.15 K (kcal/mol): -1894.940383038