Molecule SMILES: CCC1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 5.33513, 0.90873, 0.89767
Dipole moment mu (Debye): 1.6474
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1390.6476
Zero-point vibrational energy (Hartree): 0.182411
Internal energy at 0 K (Hartree): -387.014835
Internal energy at 298.15 K (Hartree): -387.006378
Enthalpy at 298.15 K (Hartree): -387.005434
Free energy at 298.15 K (Hartree): -387.047928
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1990.9630652361
Atomization energy at 298.15 K (kcal/mol): -2004.3208493191
Atomization enthalpy at 298.15 K (kcal/mol): -2016.175749347
Atomization free energy at 298.15 K (kcal/mol): -1849.1033606241