Molecule SMILES: CCC1OC2CC12C
Rotational constants A, B, C (GHz): 3.59906, 1.51229, 1.29527
Dipole moment mu (Debye): 1.7134
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1051.094
Zero-point vibrational energy (Hartree): 0.175944
Internal energy at 0 K (Hartree): -348.972961
Internal energy at 298.15 K (Hartree): -348.964498
Enthalpy at 298.15 K (Hartree): -348.963554
Free energy at 298.15 K (Hartree): -349.005614
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1868.534804318
Atomization energy at 298.15 K (kcal/mol): -1880.999643094
Atomization enthalpy at 298.15 K (kcal/mol): -1892.262174626
Atomization free energy at 298.15 K (kcal/mol): -1735.526114151