Molecule SMILES: C1CC23OC2CCCC13
Rotational constants A, B, C (GHz): 2.3916, 1.86064, 1.28889
Dipole moment mu (Debye): 1.9145
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1054.2186
Zero-point vibrational energy (Hartree): 0.185274
Internal energy at 0 K (Hartree): -387.083371
Internal energy at 298.15 K (Hartree): -387.075939
Enthalpy at 298.15 K (Hartree): -387.074994
Free energy at 298.15 K (Hartree): -387.114896
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -2033.97002206
Atomization energy at 298.15 K (kcal/mol): -2047.971002868
Atomization enthalpy at 298.15 K (kcal/mol): -2059.825275387
Atomization free energy at 298.15 K (kcal/mol): -1891.126383336