Molecule SMILES: CC1OC2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.13517, 1.72696, 1.45709
Dipole moment mu (Debye): 1.5282
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1052.1089
Zero-point vibrational energy (Hartree): 0.182651
Internal energy at 0 K (Hartree): -424.217169
Internal energy at 298.15 K (Hartree): -424.208576
Enthalpy at 298.15 K (Hartree): -424.207632
Free energy at 298.15 K (Hartree): -424.249586
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1981.2536184791
Atomization energy at 298.15 K (kcal/mol): -1994.525433829
Atomization enthalpy at 298.15 K (kcal/mol): -2006.380333857
Atomization free energy at 298.15 K (kcal/mol): -1838.7136941111