Molecule SMILES: CCC1OC2C3CC2C13
Rotational constants A, B, C (GHz): 4.55952, 1.14631, 1.07855
Dipole moment mu (Debye): 1.3492
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0987
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1215.2781
Zero-point vibrational energy (Hartree): 0.184181
Internal energy at 0 K (Hartree): -387.054577
Internal energy at 298.15 K (Hartree): -387.046897
Enthalpy at 298.15 K (Hartree): -387.045953
Free energy at 298.15 K (Hartree): -387.086772
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -2015.901527914
Atomization energy at 298.15 K (kcal/mol): -2029.74688649
Atomization enthalpy at 298.15 K (kcal/mol): -2041.601786518
Atomization free energy at 298.15 K (kcal/mol): -1873.47832022