Molecule SMILES: CC(CCO)C1CC1
Rotational constants A, B, C (GHz): 3.85765, 0.97881, 0.83158
Dipole moment mu (Debye): 1.3035
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1422.547
Zero-point vibrational energy (Hartree): 0.199061
Internal energy at 0 K (Hartree): -350.190574
Internal energy at 298.15 K (Hartree): -350.180836
Enthalpy at 298.15 K (Hartree): -350.179892
Free energy at 298.15 K (Hartree): -350.225424
Heat capacity at 298.15 K (cal/mol K): 35.41
Atomization energy at 0 K (kcal/mol): -2004.7463004211
Atomization energy at 298.15 K (kcal/mol): -2018.1881707101
Atomization enthalpy at 298.15 K (kcal/mol): -2030.636694252
Atomization free energy at 298.15 K (kcal/mol): -1859.745285755