Molecule SMILES: CCC1C2COC1CO2
Rotational constants A, B, C (GHz): 2.90588, 1.33628, 1.27498
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1127.3077
Zero-point vibrational energy (Hartree): 0.184661
Internal energy at 0 K (Hartree): -424.228981
Internal energy at 298.15 K (Hartree): -424.221
Enthalpy at 298.15 K (Hartree): -424.220056
Free energy at 298.15 K (Hartree): -424.261605
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1988.665754787
Atomization energy at 298.15 K (kcal/mol): -2002.3216056451
Atomization enthalpy at 298.15 K (kcal/mol): -2014.176505673
Atomization free energy at 298.15 K (kcal/mol): -1846.255724782