Molecule SMILES: CCC(C)C12CCC1O2
Rotational constants A, B, C (GHz): 3.27295, 1.00716, 0.92632
Dipole moment mu (Debye): 1.7245
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1414.4125
Zero-point vibrational energy (Hartree): 0.204334
Internal energy at 0 K (Hartree): -388.26608
Internal energy at 298.15 K (Hartree): -388.256284
Enthalpy at 298.15 K (Hartree): -388.25534
Free energy at 298.15 K (Hartree): -388.300965
Heat capacity at 298.15 K (cal/mol K): 36.84
Atomization energy at 0 K (kcal/mol): -2148.2789440271
Atomization energy at 298.15 K (kcal/mol): -2162.5735990471
Atomization enthalpy at 298.15 K (kcal/mol): -2175.614491085
Atomization free energy at 298.15 K (kcal/mol): -1994.1727737711