Molecule SMILES: C1OC2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.34276, 1.87332, 1.86422
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 849.5127
Zero-point vibrational energy (Hartree): 0.164727
Internal energy at 0 K (Hartree): -385.902878
Internal energy at 298.15 K (Hartree): -385.897143
Enthalpy at 298.15 K (Hartree): -385.896199
Free energy at 298.15 K (Hartree): -385.932581
Heat capacity at 298.15 K (cal/mol K): 25.583
Atomization energy at 0 K (kcal/mol): -1921.051660037
Atomization energy at 298.15 K (kcal/mol): -1934.3404181301
Atomization enthalpy at 298.15 K (kcal/mol): -1945.009326148
Atomization free energy at 298.15 K (kcal/mol): -1790.4356616871