Molecule SMILES: CCC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.82057, 1.1944, 1.14646
Dipole moment mu (Debye): 1.7867
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1176.6267
Zero-point vibrational energy (Hartree): 0.184638
Internal energy at 0 K (Hartree): -387.050551
Internal energy at 298.15 K (Hartree): -387.042996
Enthalpy at 298.15 K (Hartree): -387.042052
Free energy at 298.15 K (Hartree): -387.082735
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -2013.37517668
Atomization energy at 298.15 K (kcal/mol): -2027.2989738811
Atomization enthalpy at 298.15 K (kcal/mol): -2039.153873909
Atomization free energy at 298.15 K (kcal/mol): -1870.9450663871