Molecule SMILES: CC1OC2CCC2C1O
Rotational constants A, B, C (GHz): 2.23579, 1.74769, 1.37578
Dipole moment mu (Debye): 1.2415
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1051.3581
Zero-point vibrational energy (Hartree): 0.183517
Internal energy at 0 K (Hartree): -424.218318
Internal energy at 298.15 K (Hartree): -424.209811
Enthalpy at 298.15 K (Hartree): -424.208867
Free energy at 298.15 K (Hartree): -424.251192
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1981.9746263201
Atomization energy at 298.15 K (kcal/mol): -1995.3004074441
Atomization enthalpy at 298.15 K (kcal/mol): -2007.155307472
Atomization free energy at 298.15 K (kcal/mol): -1839.721473565