Molecule SMILES: C1C=CC2COCCC12
Rotational constants A, B, C (GHz): 3.24533, 1.42086, 1.05078
Dipole moment mu (Debye): 1.2695
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1158.0016
Zero-point vibrational energy (Hartree): 0.186374
Internal energy at 0 K (Hartree): -387.105577
Internal energy at 298.15 K (Hartree): -387.098317
Enthalpy at 298.15 K (Hartree): -387.097373
Free energy at 298.15 K (Hartree): -387.136944
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -2047.904486914
Atomization energy at 298.15 K (kcal/mol): -2062.0133992701
Atomization enthalpy at 298.15 K (kcal/mol): -2073.868299298
Atomization free energy at 298.15 K (kcal/mol): -1904.9617017681