Molecule SMILES: C1CCC2(C1)OCCO2
Rotational constants A, B, C (GHz): 3.57152, 1.24546, 1.18096
Dipole moment mu (Debye): 0.8053
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1157.148
Zero-point vibrational energy (Hartree): 0.184603
Internal energy at 0 K (Hartree): -424.250297
Internal energy at 298.15 K (Hartree): -424.242201
Enthalpy at 298.15 K (Hartree): -424.241257
Free energy at 298.15 K (Hartree): -424.28405
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -2002.0417366311
Atomization energy at 298.15 K (kcal/mol): -2015.6254239541
Atomization enthalpy at 298.15 K (kcal/mol): -2027.4803239821
Atomization free energy at 298.15 K (kcal/mol): -1860.340164287