Molecule SMILES: C1CC2CC1OCCO2
Rotational constants A, B, C (GHz): 2.21679, 2.00421, 1.46399
Dipole moment mu (Debye): 0.8111
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 994.2499
Zero-point vibrational energy (Hartree): 0.186137
Internal energy at 0 K (Hartree): -424.232817
Internal energy at 298.15 K (Hartree): -424.225419
Enthalpy at 298.15 K (Hartree): -424.224475
Free energy at 298.15 K (Hartree): -424.264605
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1991.0728793111
Atomization energy at 298.15 K (kcal/mol): -2005.0945679161
Atomization enthalpy at 298.15 K (kcal/mol): -2016.949467944
Atomization free energy at 298.15 K (kcal/mol): -1848.1382517821