Molecule SMILES: C1OC2C1C1C3CC2C13
Rotational constants A, B, C (GHz): 3.2054, 1.84565, 1.64516
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 892.5182
Zero-point vibrational energy (Hartree): 0.163166
Internal energy at 0 K (Hartree): -385.843119
Internal energy at 298.15 K (Hartree): -385.836927
Enthalpy at 298.15 K (Hartree): -385.835983
Free energy at 298.15 K (Hartree): -385.8734
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1883.5523497061
Atomization energy at 298.15 K (kcal/mol): -1896.554336186
Atomization enthalpy at 298.15 K (kcal/mol): -1907.223244204
Atomization free energy at 298.15 K (kcal/mol): -1753.299051558