Molecule SMILES: CC1CC11C2C3OC2C13
Rotational constants A, B, C (GHz): 4.24537, 1.20702, 1.10357
Dipole moment mu (Debye): 1.9235
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1149.5614
Zero-point vibrational energy (Hartree): 0.158412
Internal energy at 0 K (Hartree): -385.773624
Internal energy at 298.15 K (Hartree): -385.766052
Enthalpy at 298.15 K (Hartree): -385.765108
Free energy at 298.15 K (Hartree): -385.805517
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1839.943611751
Atomization energy at 298.15 K (kcal/mol): -1852.0796358111
Atomization enthalpy at 298.15 K (kcal/mol): -1862.748543829
Atomization free energy at 298.15 K (kcal/mol): -1710.7018581111