Molecule SMILES: C1CC2COCC(C1)C2
Rotational constants A, B, C (GHz): 2.14462, 1.91456, 1.59341
Dipole moment mu (Debye): 1.1994
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1015.1146
Zero-point vibrational energy (Hartree): 0.211413
Internal energy at 0 K (Hartree): -388.321654
Internal energy at 298.15 K (Hartree): -388.314411
Enthalpy at 298.15 K (Hartree): -388.313466
Free energy at 298.15 K (Hartree): -388.352747
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -2183.1521291931
Atomization energy at 298.15 K (kcal/mol): -2199.0488146901
Atomization enthalpy at 298.15 K (kcal/mol): -2212.089079219
Atomization free energy at 298.15 K (kcal/mol): -2026.6664448091