Molecule SMILES: CCC1(O)C2CCC12
Rotational constants A, B, C (GHz): 3.21355, 1.72977, 1.43081
Dipole moment mu (Debye): 1.3063
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 974.9702
Zero-point vibrational energy (Hartree): 0.176548
Internal energy at 0 K (Hartree): -348.973328
Internal energy at 298.15 K (Hartree): -348.965032
Enthalpy at 298.15 K (Hartree): -348.964088
Free energy at 298.15 K (Hartree): -349.005677
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1868.765100121
Atomization energy at 298.15 K (kcal/mol): -1881.3347329
Atomization enthalpy at 298.15 K (kcal/mol): -1892.597264432
Atomization free energy at 298.15 K (kcal/mol): -1735.565647218