Molecule SMILES: CC12CCCC3C1OC23
Rotational constants A, B, C (GHz): 2.64112, 1.8757, 1.29877
Dipole moment mu (Debye): 2.0853
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1033.9225
Zero-point vibrational energy (Hartree): 0.184368
Internal energy at 0 K (Hartree): -387.044756
Internal energy at 298.15 K (Hartree): -387.037278
Enthalpy at 298.15 K (Hartree): -387.036334
Free energy at 298.15 K (Hartree): -387.076097
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -2009.7387620251
Atomization energy at 298.15 K (kcal/mol): -2023.7108774191
Atomization enthalpy at 298.15 K (kcal/mol): -2035.565777447
Atomization free energy at 298.15 K (kcal/mol): -1866.7796616451